Summary

IMPPAT Phytochemical identifier: IMPHY013668

Phytochemical name: 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene

Synonymous chemical names:
1,2-epoxy-1,2,7,8,7', 8',11',12'-octahydro-ψ,ψ-cartotene)

External chemical identifiers:
CID:131750917

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Chemical structure information

SMILES:
C/C(=C/C=C/C=C(C=C/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/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

InChIKey:
URWDEZYCMUWBPQ-YOWDSOSNSA-N

DeepSMILES:
C/C=C/C=C/C=CC=C/C=C/CC/C=C/CCCOC3C)C))))))C)))))C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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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: 1.745

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Chemical structure download