Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017573

Phytochemical name: Globoside

Synonymous chemical names:
globoside

External chemical identifiers:
CID:CID_86583361, ChEBI:CHEBI:84125

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Chemical structure information

SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)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/C68H124N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-59(83)57(81)62(50(42-73)89-66)91-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)64(55(79)49(41-72)88-68)93-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h18-19,36,38,46-51,53-68,71-74,76,78-85H,4-17,20-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b19-18-,38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+/m0/s1

InChIKey:
WSOCRZVLWFROQD-NCMUZYOHSA-N

DeepSMILES:
CCCCCCCCCCCCC/C=C/[C@H][C@@H]NC=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)))))))))))))))))))))))))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, C/C=C\C, CO[C@@H](C)OC, CO, 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: 0.833

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Chemical structure download