Structure Database (LMSD)

Common Name
Glucopyranosyl-1-O-(4,4'-diapo-7',8',11',12'-tetrahydrolycopen-4-oate)-6-O-(2-methylbutanoate)
Systematic Name
4-[(6-O-11-tetranoyl-b-D-glucopyranosyl)oxy]-7',8'-dihydro-4,4'-diapo-psi,psi-carotene-4-oic acid
Synonyms
LM ID
LMPR0106010068
Formula
C41H60O8
Exact Mass
Calculate m/z
680.42882
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 epidermidis (#1282)
Bacilli (#91061)
Pigments of Staphylococcus aureus, a series of triterpenoid carotenoids.,
J Bacteriol, 1981
Pubmed ID: 7275936

String Representations

InChiKey (Click to copy)
DESMTXYDFVNXDC-JFQCTCNVSA-N
InChi (Click to copy)
InChI=1S/C41H60O8/c1-28(2)16-12-19-32(7)22-13-20-30(5)17-10-11-18-31(6)21-14-23-33(8)24-15-25-34(9)40(46)49-41-39(45)38(44)37(43)35(48-41)27-47-36(42)26-29(3)4/h10-11,14-18,21-25,29,35,37-39,41,43-45H,12-13,19-20,26-27H2,1-9H3/b11-10+,21-14+,24-15+,30-17+,31-18+,32-22+,33-23+,34-25+/t35-,37-,38+,39-,41+/m1/s1
SMILES (Click to copy)
O1[C@@H](OC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COC(=O)CC(C)C

Other Databases

PubChem CID
163053708
Carotenoid ID
CA00019

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 746.78
Topological Polar Surface Area 124.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 9.57
Molar Refractivity 200.34

Admin

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