Structure Database (LMSD)

Common Name
beta-D-glucosyl 4,4'-diaponeurosporenoic acid
Systematic Name
4,4'-Diapo-4-(β-D-Glucopyranosyloxy)-7',8'-dihydro-psi,psi-carotene-4-oic acid-ester
Synonyms
LM ID
LMPR0106010065
Formula
C36H50O7
Exact Mass
Calculate m/z
594.355655
Status
Active
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)
Structure and biosynthesis of staphyloxanthin from Staphylococcus aureus.,
J Biol Chem, 2005
Pubmed ID: 16020541

String Representations

InChiKey (Click to copy)
ZBQZCMIYCTXPBB-GQBMLQGDSA-N
InChi (Click to copy)
InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1
SMILES (Click to copy)
C(/C=C(\C)/C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\CC/C=C(\C)/C)/C

Other Databases

KEGG ID
C16147
CHEBI ID
80353
PubChem CID
24892780
Carotenoid ID
CA00022

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 651.49
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.75
Molar Refractivity 176.92

Admin

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