Summary
SMILES: O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C)C)/C)/CInChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1InChIKey: GVOIABOMXKDDGU-YUURSNASSA-N
DeepSMILES: O[C@@H]C[C@@]CC5)C)C))C)C=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C)))))C))))))/C)))))/C
Scaffold Graph/Node/Bond level: O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)C1CCCC1)C1CCCC1
Scaffold Graph/Node level: OC(CCCCCCCCCCCCCCCCCCC(O)C1CCCC1)C1CCCC1
Scaffold Graph level: CC(CCCCCCCCCCCCCCCCCCC(C)C1CCCC1)C1CCCC1
Functional groups: CC(/C=C/C=C(C)/C=C/C(C)=O)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Carotenoids (C40)
NP Classifier Class: Carotenoids (C40, β-κ)|Carotenoids (C40, κ-κ)
Synonymous chemical names:capsorubin
External chemical identifiers:CID:5281229; ChEBI:3378; FDASRS:805VAB3L0H; SureChEMBL:SCHEMBL115586
Chemical structure download