Structure Database (LMSD)

Common Name
Bisdehydro-beta-carotene-2-carboxylic acid
Systematic Name
3,4,3',4'-Tetradehydro-β,β-carotene-2-carboxylic acid
Synonyms
LM ID
LMPR01070784
Formula
C41H52O2
Exact Mass
Calculate m/z
576.39673
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]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Kocuria rosea (#1275)
Actinomycetes (#1760)
The major carotenoid pigment of a psychrotrophic Micrococcus roseus strain: fluorescence properties of the pigment and its binding to membranes.,
Biochem Biophys Res Commun, 1996
Pubmed ID: 8607832

String Representations

InChiKey (Click to copy)
CRGALRMPYMAATA-VTSYBOBWSA-N
InChi (Click to copy)
InChI=1S/C41H52O2/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-40(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(39(42)43)41(37,9)10/h11-28,38H,29H2,1-10H3,(H,42,43)/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+
SMILES (Click to copy)
C1(C(O)=O)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=C/C2=C(C)C=CCC2(C)C)=C(C)C=C1

Other Databases

PubChem CID
171119380
Carotenoid ID
CA00568

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 673.76
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.47
Molar Refractivity 187.71

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Created at
17th Nov 2021
Updated at
14th Dec 2021