Summary

IMPPAT Phytochemical identifier: IMPHY013646

Phytochemical name: Globoside

Synonymous chemical names:
globoside

External chemical identifiers:
CID:102601546

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Chemical structure information

SMILES:
CCCCCCCCCCCCC/C=C/[C@H](C(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O

InChI:
InChI=1S/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/b39-37+/t47?,48-,49-,50-,51-,52-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-/m1/s1

InChIKey:
BIDGDAHARPMCIU-CEBHBINMSA-N

DeepSMILES:
CCCCCCCCCCCCC/C=C/[C@H]CNC=O)CCCCCCCCCCCCCCCCCCCCCCCC))))))))))))))))))))))))))CO[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6NC=O)C))))O))O)))))))O))))))))))))))))))O

Functional groups:
C/C=C/C, CC(=O)NC, CNC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC(OC4CCCOC4)OC3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCC(CC4CCCCC4)C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Sphingolipids

ClassyFire Subclass: Glycosphingolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Sphingolipids

NP Classifier Class: Neutral glycosphingolipids

NP-Likeness score: 0.799

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Chemical structure download