Summary

IMPPAT Phytochemical identifier: IMPHY014667

Phytochemical name: Phytoene 1,2-epoxide

Synonymous chemical names:
phytoene epoxide(1,2-epoxy-1,2,7,8,11,12,7', 8',11',12'-decahydro-ψ,ψ-carotene)

External chemical identifiers:
CID:131752073

---

Chemical structure information

SMILES:
C/C(=CC=CC=C(CC/C=C(/CC/C=C(CCC1OC1(C)C)/C)C)/C)/CC/C=C(CC/C=C(CCC=C(C)C)/C)/C

InChI:
InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-

InChIKey:
BCPVRLMAESAYCE-AFWJVYGRSA-N

DeepSMILES:
C/C=CC=CC=CCC/C=C/CC/C=CCCCOC3C)C))))))/C)))))C)))))/C))))))/CC/C=CCC/C=CCCC=CC)C)))))/C)))))/C

Functional groups:
C/C(C)=C/C=C/C=C(/C)C, C/C=C(/C)C, C/C=C(C)C, CC1OC1(C)C, CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquaterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 1.427

---

Chemical structure download