Structure Database (LMSD)

Common Name
4,4'-Diaplycopene-4,4'-dioic acid
Systematic Name
4,4'-Diapo-psi,psi-carotene-4,4'-dioic acid
Synonyms
LM ID
LMPR0106010056
Formula
Exact Mass
Calculate m/z
460.26136
Status
Curated

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Methylorubrum rhodinum (#29428)
Alphaproteobacteria (#28211)
On the biosynthesis of C30 carotenoic acid glucosyl esters in Pseudomonas rhodos. Analysis of car-​mutants,
Zeitschrift fur Naturforschung C, 1982
Staphylococcus aureus (#1280)
Bacilli (#91061)
Identification of a carotenoid oxygenase synthesizing acyclic xanthophylls: combinatorial biosynthesis and directed evolution.,
Chem Biol, 2005
Pubmed ID: 15850982
Cytobacillus firmus (#1399)
Bacilli (#91061)
Biosynthesis of a novel C30 carotenoid in Bacillus firmus isolates.,
J Appl Microbiol, 2012
Pubmed ID: 22738026

String Representations

InChiKey (Click to copy)
YMOJEHLMENKTSQ-GVCQAPIFSA-N
InChi (Click to copy)
InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+
SMILES (Click to copy)
C(=C(/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)\C(=O)O

Other Databases

CHEBI ID
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 528.40
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.61
Molar Refractivity 143.51

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