Summary

IMPPAT Phytochemical identifier: IMPHY004647

Phytochemical name: Helenien

Synonymous chemical names:
helenien

External chemical identifiers:
CID:5281240, ChEBI:5636, FDASRS:V2W1791D7V

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)/C)/C)C

InChI:
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1

InChIKey:
YHGJHDJZIOYZIR-URPSFYETSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]C=C[C@@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))C)))))C)))))C))))))/C)))))/C)))))C

Functional groups:
CC(=O)OC, 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, CC(C)=CC

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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: 1.239

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Chemical structure download