Summary

IMPPAT Phytochemical identifier: IMPHY005754

Phytochemical name: beta-Cryptoxathin-5,6,5',6'-diepoxide

Synonymous chemical names:
5,6,5',6'-diepoxycryptoxanthin

External chemical identifiers:
CID:21587178, ZINC:ZINC000255254939

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C=C[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C

InChI:
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+/t34-,37+,38+,39-,40-/m0/s1

InChIKey:
ONQKWANDXQNLEJ-KPJLXDRMSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)CCCC7C)C))))))))))/C)))))/C))))))/C=C/C=C/C=C/[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))C

Functional groups:
CC(/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(C)O[C@@]1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2

Scaffold Graph level:
C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2

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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: 1.858

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Chemical structure download