Summary

IMPPAT Phytochemical identifier: IMPHY002286

Phytochemical name: 1'-OH-gamma-carotene glucoside/(Carotenoids B-G)

Synonymous chemical names:
1'-oh-gamma-carotene glucoside/ (carotenoids b-g), carotenoids

External chemical identifiers:
CID:16061280

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)C)C)/C)/C)/C)(C)C)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42?,43?,44+/m1/s1

InChIKey:
WWXDXMCAUBHMOT-LWTADSRSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C))))))/C)))))/C)))))/C)))))C)C)))CC[C@@H]6O))O))O

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)/C=C/C=C(/C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC=CC1=CCCCC1)=CC=CC=CC=CC=CCCCCOC1CCCCO1

Scaffold Graph/Node level:
C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCOC1CCCCO1

Scaffold Graph level:
C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCCC1CCCCC1

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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-Ψ)

NP-Likeness score: 1.775

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Chemical structure download