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=CC=C(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[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)OInChI: InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9-,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1InChIKey: SEBIKDIMAPSUBY-FEZBIEGXSA-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=CC=CC=CC=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[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)OC1CCCC(COC2CCCCO2)O1
Scaffold Graph/Node level: OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1
Scaffold Graph level: CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCC(CCC2CCCCC2)C1
Functional groups: CC(=C/C=C/C=C(C)/C=C/C=C(C)C(=O)O[C@@H](C)OC)/C=C/C=C(C)C(=O)O[C@@H](C)OC; CO; CO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Apocarotenoids
NP Classifier Class: Miscellaneous apocarotenoids
Synonymous chemical names:13-cis-crocin
External chemical identifiers:CID:101662426; ZINC:ZINC000255264295
Chemical structure download
