Summary

IMPPAT Phytochemical identifier: IMPHY003178

Phytochemical name: (3R)-beta,beta-carotene-3-ol

Synonymous chemical names:
alpha-cryptoxanthin

External chemical identifiers:
CID:23724629

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=C[C@@H](CC1(C)C)O)C)C

InChI:
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1

InChIKey:
ORAKUVXRZWMARG-DWADUKLPSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/C=C/CC=C[C@@H]CC6C)C)))O)))C)))))C

Functional groups:
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, CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

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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-ε)

NP-Likeness score: 2.051

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Chemical structure download