Structure Database (LMSD)

Common Name
Bisdehydro-beta-carotene
Systematic Name
3,4,3',4'-Tetradehydro-β,β-carotene
Synonyms
  • Tetradehydro-beta-carotene
LM ID
LMPR01070022
Formula
C40H52
Exact Mass
Calculate m/z
532.4069
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BKZTVLROJALEDI-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES (Click to copy)
C1C(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/C2=C(C)C=CCC2(C)C)=C(C)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Epicoccum nigrum (#105696)
Dothideomycetes (#147541)
Carotenogenesis in diphenylamine-treated Epicoccum nigrum link.,
Biochim Biophys Acta, 1969
Pubmed ID: 5813303

Other Databases

CHEBI ID
178730
LIPIDBANK ID
VCA0020
PubChem CID
14443691
Carotenoid ID
CA00319

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 641.52
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.16
Molar Refractivity 181.20

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Created at
-
Updated at
27th Oct 2023