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
Formula
C30H40O2
Exact Mass
Calculate m/z
432.30283
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

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

Other Databases

PubChem CID
171120360
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