Structure Database (LMSD)

Common Name
(13Z)-beta-Carotene
Systematic Name
(13Z)-β,β-Carotene
Synonyms
  • Neo-beta-carotene
  • 13-cis-beta-Carotene
LM ID
LMPR01070625
Formula
C40H56
Exact Mass
Calculate m/z
536.4382
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halobacterium salinarum (#2242)
Halobacteria (#183963)
Isolation and identification of dehydrosqualene and C 40 -carotenoid pigments in Halobacterium cutirubrum.,
Biochim Biophys Acta, 1972
Pubmed ID: 5038263
Passiflora edulis (#78168)
Magnoliopsida (#3398)
Carotenoid composition of fresh yellow passion fruit (Passiflora edulis),
Ciência e Tecnologia da Alimentos, 2002

String Representations

InChiKey (Click to copy)
OENHQHLEOONYIE-MZMZTKINSA-N
InChi (Click to copy)
InChI=1S/C40H56/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/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
SMILES (Click to copy)
C(/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

Other Databases

PubChem CID
10256668
Carotenoid ID
CA00312

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 646.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.61
Molar Refractivity 181.39

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021