{ "bcoid": "GLY_000289", "title": "Glycan Sequences InChI", "description": "The dataset provides the InChI key and glycan sequences in InChI format for the associated glycans (GlyTouCan ...", "filename": "glycan_sequences_inchi.csv", "filetype": "csv", "categories": { "molecule": "Glycan", "tags": "InChI Sequence format", "status": "Reviewed", "file_type": "csv", "scope": "internal" }, "minitable": { "content": [ [ "G74665DT...", "InChI=1S/C18..." ], [ "G40183QN...", "InChI=1S/C59..." ] ], "headers": [ "glytoucan_ac...", "sequence_inc..." ], "colwidth": [ "40%", "20%" ] }, "sampledata": { "type": "table", "data": [ [ { "type": "string", "label": "glytoucan_ac" }, { "type": "string", "label": "sequence_inchi" }, { "type": "string", "label": "inchi_key" } ], [ "G74665DT", "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1", 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"InChI=1S/C46H78N2O33/c1-10-21(55)26(60)30(64)42(69-10)78-36-19(47-13(4)53)40(68)72-17(8-51)34(36)76-45-33(67)38(25(59)16(7-50)73-45)80-41-20(48-14(5)54)37(79-43-31(65)27(61)22(56)11(2)70-43)35(18(9-52)75-41)77-46-39(29(63)24(58)15(6-49)74-46)81-44-32(66)28(62)23(57)12(3)71-44/h10-12,15-46,49-52,55-68H,6-9H2,1-5H3,(H,47,53)(H,48,54)/t10-,11-,12-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,46-/m0/s1", "GOYFBGKOMRFQPC-FELDWXRZSA-N" ], [ "G98173LG", "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)56-25-12(6-37)54-29(13(33-8(2)38)26(25)57-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1", "DUKURNFHYQXCJG-JEOLMMCMSA-N" ], [ "G50540JU", "InChI=1S/C38H65NO29/c1-8-16(45)20(49)25(54)35(58-8)65-29-14(7-43)63-34(67-31-19(48)12(5-41)61-37(27(31)56)64-28-13(6-42)60-33(57)24(53)23(28)52)15(39-10(3)44)30(29)66-38-32(22(51)18(47)11(4-40)62-38)68-36-26(55)21(50)17(46)9(2)59-36/h8-9,11-38,40-43,45-57H,4-7H2,1-3H3,(H,39,44)/t8-,9-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33?,34-,35-,36-,37-,38-/m0/s1", "RQNFGIWYOACERD-OCQMRBNYSA-N" ], [ "G83916HL", "InChI=1S/C32H55NO25/c1-7-14(39)17(42)21(46)30(50-7)57-26-13(33-8(2)38)29(54-12(6-37)25(26)56-31-22(47)18(43)15(40)9(3-34)52-31)58-27-16(41)10(4-35)53-32(23(27)48)55-24-11(5-36)51-28(49)20(45)19(24)44/h7,9-32,34-37,39-49H,3-6H2,1-2H3,(H,33,38)/t7-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25+,26+,27-,28?,29-,30-,31-,32-/m0/s1", "CMQZRJBJDCVIEY-JEOLMMCMSA-N" ], [ "G80699WY", "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)15(16(29)30-4)34-18-13(28)14(9(24)6(3-21)32-18)33-17-12(27)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18-/m1/s1", "LHAOFBCHXGZGOR-CCFXQEQMSA-N" ], [ "G55555OK", "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)23(26(47)48-6)54-29-25(19(44)14(39)8(3-33)51-29)56-30-24(18(43)13(38)9(4-34)52-30)55-28-21(46)22(15(40)10(5-35)50-28)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1", "QEILDJFXFAIOMK-WQCXAXTQSA-N" ], [ "G09955UR", "InChI=1S/C30H52O26/c31-1-6-11(35)16(40)21(45)27(50-6)55-24-19(43)13(37)8(3-33)52-29(24)48-5-10-15(39)18(42)23(26(47)49-10)54-30-25(20(44)14(38)9(4-34)53-30)56-28-22(46)17(41)12(36)7(2-32)51-28/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29+,30-/m1/s1", "AGBMHIUXGCQHSY-UTSNXQORSA-N" ], [ "G79535HZ", "InChI=1S/C40H68N2O29/c1-9-19(49)23(53)26(56)37(61-9)69-32-17(41-11(3)47)35(60)63-15(7-45)30(32)68-40-29(59)34(22(52)14(6-44)65-40)71-36-18(42-12(4)48)33(70-38-27(57)24(54)20(50)10(2)62-38)31(16(8-46)66-36)67-39-28(58)25(55)21(51)13(5-43)64-39/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40-/m0/s1", "BJLQREXDIICPSS-FFTXTBMESA-N" ], [ "G00601UG", "InChI=1S/C62H102N4O47/c1-15(73)63-29-19(77)5-61(59(95)96,111-49(29)33(81)21(79)7-67)100-14-28-35(83)40(88)43(91)56(106-28)107-46-26(12-72)104-54(31(39(46)87)65-17(3)75)99-13-27-38(86)51(44(92)57(105-27)108-47-25(11-71)101-53(94)42(90)41(47)89)110-55-32(66-18(4)76)48(36(84)23(9-69)102-55)109-58-45(93)52(37(85)24(10-70)103-58)113-62(60(97)98)6-20(78)30(64-16(2)74)50(112-62)34(82)22(80)8-68/h19-58,67-72,77-94H,5-14H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,95,96)(H,97,98)/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53?,54+,55-,56-,57-,58-,61+,62-/m0/s1", "QGRQACRBVVSINU-OYSGDHNXSA-N" ], [ "G47928KI", "InChI=1S/C62H102N4O47/c1-15(73)63-29-19(77)5-61(59(95)96,111-49(29)33(81)21(79)7-67)100-14-28-37(85)48(109-58-45(93)52(36(84)24(10-70)103-58)113-62(60(97)98)6-20(78)30(64-16(2)74)50(112-62)34(82)22(80)8-68)32(66-18(4)76)55(105-28)110-51-38(86)27(106-57(44(51)92)108-47-25(11-71)101-53(94)42(90)41(47)89)13-99-54-31(65-17(3)75)39(87)46(26(12-72)104-54)107-56-43(91)40(88)35(83)23(9-69)102-56/h19-58,67-72,77-94H,5-14H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H,95,96)(H,97,98)/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53?,54+,55-,56-,57-,58-,61+,62-/m0/s1", "IZQDNWQAWCDKGY-WOQSBWCCSA-N" ], [ "G21066IE", "InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-31-22(52)15(7-43)63-35(26(31)56)65-28-18(39-10(2)46)33(61-13(5-41)20(28)50)66-30-21(51)14(6-42)62-34(25(30)55)64-27-16(8-44)60-32(57)24(54)23(27)53/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32?,33-,34-,35-,37-/m0/s1", "IOAPDMZSLCJVCR-OYHBKBROSA-N" ], [ "G19017MP", "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-30(17)19(48)12(47)4-40)60-8-16-22(51)29(66-34-26(55)23(52)20(49)13(5-41)62-34)18(39-10(2)45)33(64-16)67-31-21(50)14(6-42)63-35(27(31)56)65-28-15(7-43)61-32(57)25(54)24(28)53/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32?,33-,34-,35-,37+/m0/s1", "CUBXDMAGVNYGST-UDDYFYEPSA-N" ], [ "G15305CQ", "InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1", "JMTBNWRTXSLTIC-IHGLRESESA-N" ], [ "G78413IP", "InChI=1S/C30H52O26/c31-1-6-11(35)17(41)22(46)27(50-6)54-24-19(43)13(37)8(3-33)52-29(24)56-25-20(44)14(38)9(4-34)53-30(25)55-23-18(42)12(36)7(2-32)51-28(23)48-5-10-15(39)16(40)21(45)26(47)49-10/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28+,29-,30-/m1/s1", "COWIPTBPQFKYNU-ZINAIKTGSA-N" ], [ "G74780ZE", "InChI=1S/C24H42O21/c25-1-5-9(28)14(33)18(37)22(41-5)44-20-16(35)11(30)7(3-27)43-24(20)45-19-15(34)10(29)6(2-26)42-23(19)39-4-8-12(31)13(32)17(36)21(38)40-8/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21?,22-,23+,24-/m1/s1", "KKMMOTKOMKVHGW-MWFILZMISA-N" ], [ "G76595RI", "InChI=1S/C30H52O26/c31-1-6-12(37)17(42)22(26(47)48-6)53-28-24(19(44)14(39)8(3-33)50-28)55-30-25(20(45)15(40)10(5-35)52-30)56-29-23(18(43)13(38)9(4-34)51-29)54-27-21(46)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27-,28-,29-,30-/m1/s1", "LPUCVGTXBQBBNA-WQCXAXTQSA-N" ], [ "G71832QJ", "InChI=1S/C28H48N2O20/c1-7-15(36)20(41)21(42)27(44-7)50-24-23(49-26-13(29-8(2)34)19(40)16(37)10(4-31)46-26)18(39)12(6-33)47-28(24)48-22-14(30-9(3)35)25(43)45-11(5-32)17(22)38/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24+,25?,26+,27-,28-/m0/s1", "OEMMSBBXHGIOBY-LPXSYPPGSA-N" ], [ "G02594WS", "InChI=1S/C33H55N3O24/c1-9(40)34-17-12(43)4-33(32(52)53,59-27(17)20(45)13(44)5-37)60-28-22(47)15(7-39)57-31(25(28)50)58-26-19(36-11(3)42)29(51)55-16(23(26)48)8-54-30-18(35-10(2)41)24(49)21(46)14(6-38)56-30/h12-31,37-39,43-51H,4-8H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29?,30+,31-,33-/m0/s1", "HQAKEQYJAQRGME-ZKDPMOARSA-N" ], [ "G31709QL", "InChI=1S/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,67-29(17)19(48)12(47)4-40)68-31-22(51)15(7-43)63-35(27(31)56)65-28-16(8-60-34-25(54)24(53)20(49)13(5-41)62-34)64-33(18(23(28)52)39-10(2)45)66-30-21(50)14(6-42)61-32(57)26(30)55/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,31-,32+,33-,34+,35-,37-/m0/s1", "VUMSKOMZEDIAGS-BFCKLIDZSA-N" ], [ "G59945HS", "InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17-,18+/m1/s1", "OEEQIADBUWFDPO-UEANRVJISA-N" ], [ "G97100OC", "InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38+,39+,40+/m1/s1", "NWNZKSDDFGKCQB-CPUHNLPISA-N" ], [ "G10430NG", "InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1", "UQBIAGWOJDEOMN-FYHZSNTMSA-N" ], [ "G29570QA", "InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1", "FBJQEBRMDXPWNX-GDNUZVBLSA-N" ], [ "G59103JC", "InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1", "DBTMGCOVALSLOR-BNXXFJMQSA-N" ] ] }, "readme": "Name\n - Glycan Sequences InChI\n\nVersion\n - 1.7.13\n\nCreated on\n - 2019-11-13T16:26:03.109539\n\nModified on\n - 2020-03-16T13:17:30.653608\n\nCreated by\n - Rahi Navelkar [rsn13@gwu.edu], Jeet Vora [jeetvora@gwu.edu], Robel Kahsay [rykahsay@gwu.edu]\n\nAuthors\n - \n\nChecksum\n - \n\nUsability Domain\n - The dataset provides the InChI key and glycan sequences in InChI format for the associated glycans (GlyTouCan Accession) based on the GlyTouCan to PubChem CID mapping (https://data.glygen.org/GLYDS000281). The listed GlyTouCan Accessions are derived from the GlyTouCan accession master list (https://data.glygen.org/GLYDS000144). Source database: https://pubchem.ncbi.nlm.nih.gov/; https://glytoucan.org/\n\nDescription Domain\n Keywords\n - Glycan\n - GlyTouCan Accession\n - InChI\n\n Pipeline Steps\n - Step-1: The GlyTouCan Ac. to PubChem CID mapping file was used download .sdf PubChem compound files from PubChem CID ftp and a python script was used to extract the values for headers- , , from the sdf files to generate the final output file.\n\nExecution Domain\n Scripts - https://github.com/GW-HIVE/glygen-backend-integration/blob/master/pipeline/integrator/make-species-agnostic-dataset.py\n\n\n Software Prerequisites\n Name: Python\n Version: 2.7.5\n URI: https://www.python.org/download/releases/2.7.5/\n\nI/O Domain\n Input Subdomain\n Name: inchi_sdf.tar.gz\n URI: https://data.glygen.org/ln2data/releases/data/v-1.7.13/source/inchi_sdf.tar.gz\n Output Subdomain\n Name: glycan_sequences_inchi.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.7.13/reviewed/glycan_sequences_inchi.csv\n Name: glycan_sequences_inchi.stat.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.7.13/reviewed/glycan_sequences_inchi.stat.csv\n\nFields\n Name: \"glytoucan_ac\"\n Description: \"Unique accession assigned to the registered glycan structure in GlyTouCan database\"\n Unique Values: \"9531\"\n Name: \"inchi_key\"\n Description: \"InCHI key associated with the glycan\"\n Unique Values: \"9531\"\n Name: \"sequence_inchi\"\n Description: \"Glycan sequence in a InCHI format\"\n Unique Values: \"9531\"", "downloadurl": "/ln2data/releases/data/v-1.7.13/reviewed/glycan_sequences_inchi.csv" }