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
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)
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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Passiflora edulis (#78168)
Magnoliopsida (#3398)
Carotenoid composition of fresh yellow passion fruit (Passiflora edulis),
Ciência e Tecnologia da Alimentos, 2002
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

Other Databases

PubChem CID
10256668
Carotenoid ID
CA00312

Calculated Physicochemical Properties

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

Admin

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