Summary

IMPPAT Phytochemical identifier: IMPHY012726

Phytochemical name: delta-Carotene

Synonymous chemical names:
delta-carotene, δ-carotene

External chemical identifiers:
CID:5281230, ZINC:ZINC000008221205, FDASRS:154Q4PNZ1G, SureChEMBL:SCHEMBL20636813

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C

InChI:
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

InChIKey:
WGIYGODPCLMGQH-GOXCNPTKSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@H]C=CCCC6C)C)))))C)))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=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=C/C=C(C)/C=C/C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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, ε-Ψ)

NP-Likeness score: 1.873

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Chemical structure download