{ "bcoid": "GLY_000178", "title": "Glycan Sequences InchI (Rat GlyTouCan Masterlist)", "description": "The dataset provides the InChI key and glycan sequences in InChI format for the associated glycans (GlyTouCan ...", "filename": "rat_glycan_sequences_inchi.csv", "filetype": "csv", "categories": { "species": "Rattus norvegicus", "molecule": "Glycan", "tags": "InChI Sequence format", "status": "Reviewed", "file_type": "csv", "scope": "internal" }, "minitable": { "content": [ [ "G49108TO...", "InChI=1S/C8H..." ], [ "G00055MO...", "InChI=1S/C14..." ] ], "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" } ], [ "G49108TO", "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1", "OVRNDRQMDRJTHS-FMDGEEDCSA-N" ], [ 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"InChI=1S/C60H101N3O46/c1-13(71)61-25-34(80)46(20(8-68)95-52(25)92)104-53-26(62-14(2)72)35(81)48(22(10-70)100-53)106-59-45(91)50(108-60-51(40(86)31(77)19(7-67)99-60)109-54-27(63-15(3)73)36(82)47(21(9-69)101-54)105-57-42(88)38(84)29(75)17(5-65)97-57)33(79)24(103-59)12-94-56-44(90)49(107-58-43(89)39(85)30(76)18(6-66)98-58)32(78)23(102-56)11-93-55-41(87)37(83)28(74)16(4-64)96-55/h16-60,64-70,74-92H,4-12H2,1-3H3,(H,61,71)(H,62,72)(H,63,73)/t16-,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-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60-/m1/s1", "PAIHNODGRPZDSN-MXXRXGFKSA-N" ], [ "G00176HZ", "InChI=1S/C72H120N6O50/c1-17-39(91)52(104)54(106)69(113-17)111-16-32-59(50(102)33(63(109)114-32)73-18(2)85)124-68-38(78-23(7)90)51(103)57(28(12-83)119-68)125-70-56(108)60(126-72-62(128-67-37(77-22(6)89)49(101)43(95)27(11-82)118-67)55(107)58(29(13-84)120-72)123-65-35(75-20(4)87)47(99)41(93)25(9-80)116-65)45(97)31(121-70)15-112-71-61(127-66-36(76-21(5)88)48(100)42(94)26(10-81)117-66)53(105)44(96)30(122-71)14-110-64-34(74-19(3)86)46(98)40(92)24(8-79)115-64/h17,24-72,79-84,91-109H,8-16H2,1-7H3,(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)/t17-,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+,59+,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70-,71-,72+/m0/s1", "PGTDLFPVIBFGLO-JCVPLPNOSA-N" ], [ "G30901GC", "InChI=1S/C62H104N4O46/c1-14(75)63-27-37(85)47(23(10-72)97-54(27)95)106-55-28(64-15(2)76)38(86)49(25(12-74)103-55)108-60-46(94)51(110-62-53(43(91)34(82)21(8-70)102-62)112-57-30(66-17(4)78)50(35(83)22(9-71)98-57)109-59-45(93)41(89)32(80)19(6-68)100-59)36(84)26(105-60)13-96-61-52(42(90)33(81)20(7-69)101-61)111-56-29(65-16(3)77)39(87)48(24(11-73)104-56)107-58-44(92)40(88)31(79)18(5-67)99-58/h18-62,67-74,79-95H,5-13H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)/t18-,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+,47-,48-,49-,50-,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61+,62-/m1/s1", "KYHAOXCUWBZYQZ-HBHDJDHDSA-N" ], [ "G11535IB", "InChI=1S/C64H107N5O46/c1-15(78)65-29-41(90)49(25(11-75)100-56(29)98)109-59-32(68-18(4)81)42(91)51(27(13-77)106-59)111-62-48(97)53(113-64-55(46(95)38(87)24(10-74)105-64)115-58-31(67-17(3)80)40(89)35(84)21(7-71)102-58)52(112-57-30(66-16(2)79)39(88)34(83)20(6-70)101-57)28(108-62)14-99-63-54(45(94)37(86)23(9-73)104-63)114-60-33(69-19(5)82)43(92)50(26(12-76)107-60)110-61-47(96)44(93)36(85)22(8-72)103-61/h20-64,70-77,83-98H,6-14H2,1-5H3,(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)/t20-,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+,59+,60+,61+,62+,63+,64-/m1/s1", "NJMHOTZUOLYJOC-ZZBLBEGESA-N" ], [ "G00320ZP", "InChI=1S/C95H155N7O70/c1-23(113)96-45-30(120)8-93(90(144)145,168-73(45)52(126)33(123)11-103)151-22-44-60(134)72(164-87-68(142)78(59(133)40(18-110)155-87)172-95(92(148)149)10-32(122)47(98-25(3)115)75(170-95)54(128)35(125)13-105)51(102-29(7)119)84(159-44)167-80-65(139)56(130)37(15-107)157-89(80)165-76-61(135)43(160-85(66(76)140)162-70-42(20-112)158-82(49(63(70)137)100-27(5)117)161-69-41(19-111)152-81(143)48(62(69)136)99-26(4)116)21-150-88-79(64(138)55(129)36(14-106)156-88)166-83-50(101-28(6)118)71(57(131)38(16-108)153-83)163-86-67(141)77(58(132)39(17-109)154-86)171-94(91(146)147)9-31(121)46(97-24(2)114)74(169-94)53(127)34(124)12-104/h30-89,103-112,120-143H,8-22H2,1-7H3,(H,96,113)(H,97,114)(H,98,115)(H,99,116)(H,100,117)(H,101,118)(H,102,119)(H,144,145)(H,146,147)(H,148,149)/t30-,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-,59-,60+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89+,93+,94-,95-/m0/s1", "UKJDMSMNJKJZKM-ZUDAGGCUSA-N" ], [ "G32156ZV", "InChI=1S/C46H78N2O35/c1-10-21(55)28(62)31(65)42(73-10)72-9-18-37(26(60)19(40(70)74-18)47-11(2)53)80-41-20(48-12(3)54)27(61)36(16(7-52)78-41)81-46-35(69)39(83-45-33(67)30(64)23(57)14(5-50)77-45)25(59)17(79-46)8-71-43-34(68)38(24(58)15(6-51)75-43)82-44-32(66)29(63)22(56)13(4-49)76-44/h10,13-46,49-52,55-70H,4-9H2,1-3H3,(H,47,53)(H,48,54)/t10-,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+,41-,42+,43-,44+,45+,46-/m0/s1", "SZXKPQFCPNZJCG-PENUIUMNSA-N" ], [ "G82420SH", "InChI=1S/C68H114N4O50/c1-15-33(84)43(94)48(99)63(106-15)104-14-28-54(40(91)29(59(103)107-28)69-16(2)80)116-60-30(70-17(3)81)41(92)53(26(12-79)113-60)118-66-51(102)56(120-68-58(47(98)37(88)23(9-76)112-68)122-62-32(72-19(5)83)55(38(89)24(10-77)108-62)119-65-50(101)45(96)35(86)21(7-74)110-65)39(90)27(115-66)13-105-67-57(46(97)36(87)22(8-75)111-67)121-61-31(71-18(4)82)42(93)52(25(11-78)114-61)117-64-49(100)44(95)34(85)20(6-73)109-64/h15,20-68,73-79,84-103H,6-14H2,1-5H3,(H,69,80)(H,70,81)(H,71,82)(H,72,83)/t15-,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-,59+,60-,61-,62-,63+,64-,65-,66-,67-,68+/m0/s1", "JVEDAYQTYNLXOL-KVMLNOKXSA-N" ], [ "G96921ZU", "InChI=1S/C90H148N6O66/c1-21-47(115)59(127)63(131)81(143-21)140-19-40-70(55(123)43(77(135)144-40)93-24(4)107)153-78-44(94-25(5)108)56(124)68(36(16-103)148-78)155-83-65(133)73(157-86-76(62(130)51(119)33(13-100)147-86)159-80-46(96-27(7)110)57(125)67(35(15-102)150-80)154-82-64(132)60(128)52(120)39(152-82)20-142-89(87(136)137)8-28(111)41(91-22(2)105)71(160-89)48(116)30(113)10-97)54(122)38(151-83)18-141-85-75(61(129)50(118)32(12-99)146-85)158-79-45(95-26(6)109)58(126)69(37(17-104)149-79)156-84-66(134)74(53(121)34(14-101)145-84)162-90(88(138)139)9-29(112)42(92-23(3)106)72(161-90)49(117)31(114)11-98/h21,28-86,97-104,111-135H,8-20H2,1-7H3,(H,91,105)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,136,137)(H,138,139)/t21-,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+,59+,60-,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83-,84-,85-,86+,89+,90-/m0/s1", "PBAQHKBWZGAMCL-UOMXRHTCSA-N" ] ] }, "readme": "Name\n - Glycan Sequences InchI (Rat GlyTouCan Masterlist)\n\nVersion\n - 1.4.5\n\nCreated on\n - 2019-08-13T19:58:41.964930\n\nModified on\n - 2019-09-12T11:34:16.633432\n\nCreated by\n - Rahi Navelkar [rsn13@gwu.edu], Jeet Vora [jeetvora@gwu.edu], Robel Kahsay [rykahsay@gwu.edu], Xavier Holmes [xavierh@email.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/GLYDS000194). The listed GlyTouCan Accessions are derived from the Rat GlyTouCan accession master list (https://data.glygen.org/GLYDS000146). 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-glycan-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-1.4.5/source/inchi_sdf.tar.gz\n Output Subdomain\n Name: rat_glycan_sequences_inchi.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.4.5/reviewed/rat_glycan_sequences_inchi.csv\n Name: rat_glycan_sequences_inchi.stat.csv\n URI: http://data.glygen.org/ln2data/releases/data/v-1.4.5/reviewed/rat_glycan_sequences_inchi.stat.csv\n\nFields\n Name: \"glytoucan_ac\"\n Description: \"\"\n Unique Values: \"118\"\n Name: \"inchi_key\"\n Description: \"\"\n Unique Values: \"118\"\n Name: \"sequence_inchi\"\n Description: \"\"\n Unique Values: \"118\"", "downloadurl": "/ln2data/releases/data/v-1.4.5/reviewed/rat_glycan_sequences_inchi.csv" }