Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005648

Phytochemical name: beta-Carotene 5,6-epoxide

Synonymous chemical names:
5,6-monoepoxy beta carotene

External chemical identifiers:
CID:CID_5281231, ChEBI:CHEBI:27793, SureChEMBL:SCHEMBL2949643

---

Chemical structure information

SMILES:
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C12OC2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C

InChI:
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+

InChIKey:
RVCRIPILOFSMFG-WWSVUWEKSA-N

DeepSMILES:
C/C=C\C=C\C=C\C=C\C=C\C=C\COC3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))\C

Functional groups:
CC(=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1(C)OC1(C)C)C)C

Link to spectral information:
MSBNK-Kyoto_Univ-CA000027

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-β)

NP-Likeness score: 1.96

---

Chemical structure download