Summary

IMPPAT Phytochemical identifier: IMPHY002618

Phytochemical name: 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran

Synonymous chemical names:
aurochrome, auxochrome

External chemical identifiers:
CID:14192313

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C1C=C2C(O1)(C)CCCC2(C)C)C

InChI:
InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+

InChIKey:
JLFOTJPFBATTLK-HEQCMDTNSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC=CCO5)C)CCCC6C)C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1

Scaffold Graph/Node level:
C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1

Scaffold Graph level:
C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1

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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-β)

NP-Likeness score: 1.522

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Chemical structure download