Summary

SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
InChIKey: CZSBHMFVVLYIQQ-DRVLGOCHSA-N
DeepSMILES: OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1
Scaffold Graph/Node level: OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1
Scaffold Graph level: CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCCC1
Functional groups: CC(/C=C/C=C(C)C(=O)O[C@@H](C)OC)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H](C)OC; CO; CO[C@@H](C)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Apocarotenoids
NP Classifier Class: Miscellaneous apocarotenoids

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Synonymous chemical names:
crocetin- (β-d-gentiobiosyl)-β-d-glucosyl) ester, crocetin-(beta-d-gentiobiosyl)-(beta-d-glucosyl) ester, crocin 2, crocin-2, crocin-2 (β-monogentiobioside-β-d-monoglycosidic ester of α-crocetin)

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External chemical identifiers:
CID:9940690; ChEMBL:CHEMBL2311863; ChEBI:62771; ZINC:ZINC000252441625; FDASRS:ZF2MOD2N6Y; SureChEMBL:SCHEMBL15726728; MolPort-020-005-860

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Chemical structure download