Structure Database (LMSD)

Common Name
Hydroxy-diaponeurosporenal
Systematic Name
4,4'-Diapo-7',8'-dihydro-4'-hydroxy-psi,psi-carotene-4-al
Synonyms
LM ID
LMPR0106010054
Status
Active
Exact Mass
Calculate m/z
432.30283
Formula
C30H40O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Acyclic triterpenoids [PR010601]

String Representations

InChiKey (Click to copy)
JNAQTYYJMBJZIS-RQVZEEHKSA-N
InChi (Click to copy)
InChI=1S/C30H40O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-11,13-19,21-23,32H,12,20,24H2,1-6H3/b8-7+,15-9+,16-10+,19-11+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+
SMILES (Click to copy)
C(/C=C(\C)/C=O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(\C)/CO)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Staphylococcus aureus (#1280)
Bacilli (#91061)
Identification of a carotenoid oxygenase synthesizing acyclic xanthophylls: combinatorial biosynthesis and directed evolution.,
Chem Biol, 2005
Pubmed ID: 15850982

Other Databases

Carotenoid ID
CA01126

Calculated Physicochemical Properties

Heavy Atoms 32
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 516.10
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.15
Molar Refractivity 141.98

Admin

Created at
17th Nov 2021
Updated at
19th Nov 2021