Structure Database (LMSD)

Common Name
Erythroxanthin
Systematic Name
(3S,2'R,3'R)-3,2',3'-Trihydroxy-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070146
Formula
C40H54O4
Exact Mass
Calculate m/z
598.40221
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Brevundimonas (#2622653)
Alphaproteobacteria (#28211)
New Trihydroxy-keto-carotenoids Isolated from an Astaxanthin-producing Marine Bacterium.,
Biosci Biotechnol Biochem, 1996
Pubmed ID: 27299394

String Representations

InChiKey (Click to copy)
BXNQAFXAAGMCRJ-DKRKRNALSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36+,38+/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C

Other Databases

HMDB ID
HMDB03162
LIPIDBANK ID
VCA1064
PubChem CID
16061262
Carotenoid ID
CA00534

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 679.32
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.56
Molar Refractivity 187.49

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Created at
-
Updated at
22nd Mar 2024