Structure Database (LMSD)

Common Name
Methyl bixin
Systematic Name
Dimethyl 6,6'-diapocarotene-6,6'-dioate
Synonyms
  • Bixin dimethyl ester
LM ID
LMPR01070211
Formula
C26H32O4
Exact Mass
Calculate m/z
408.23006
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bixa orellana (#66672)
Magnoliopsida (#3398)
Biosynthesis of the food and cosmetic plant pigment bixin (annatto).,
Science, 2003
Pubmed ID: 12829782

String Representations

InChiKey (Click to copy)
UNTSJRBZLAUZBX-VBBCTIIMSA-N
InChi (Click to copy)
InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+
SMILES (Click to copy)
C(/C(OC)=O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC

Other Databases

HMDB ID
HMDB0039078
CHEBI ID
176013
LIPIDBANK ID
VCA1129
PubChem CID
14413719
Carotenoid ID
CA00899

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 464.48
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.90
Molar Refractivity 124.76

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Created at
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Updated at
19th Jan 2022