Structure Database (LMSD)

Common Name
alpha-Citraurin
Systematic Name
3-Hydroxy-8'-apo-ε,psi-caroten-8'-al
Synonyms
LM ID
LMPR01070605
Formula
C30H40O2
Exact Mass
Calculate m/z
432.30283
Status
Active
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
Aplysia kurodai (#6501)
Gastropoda (#6448)
A new apocarotenoid from the sea hare Aplysia kurodai,
Comp Biochem Physiol B, 1990

String Representations

InChiKey (Click to copy)
SPBPMWXNKPPVSX-HZJFZVIASA-N
InChi (Click to copy)
InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,22,28-29,32H,21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+
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=O)\C)C(C)=CC1O

Other Databases

PubChem CID
12303277
Carotenoid ID
CA00880

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 506.38
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.83
Molar Refractivity 139.82

Admin

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