Structure Database (LMSD)

Common Name
1-(D-Mannosyloxy)-3,4-didenhydro-1,2-dihydro-8'-apolycopen-8'-oic acid
Systematic Name
1-(D-Mannosyloxy)-3,4-didenhydro-1,2-dihydro-8'-apo-psi,psi-carotene-8'-oic acid methyl ester
Synonyms
LM ID
LMPR0106010050
Formula
C37H52O8
Exact Mass
Calculate m/z
624.36622
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
Marinococcus halophilus (#1371)
Bacilli (#91061)
Planococcus halophilus sp.nov., a Facultatively Halophilic Coccus,
Int J Syst Evol Microbiol, 1976

String Representations

InChiKey (Click to copy)
BILOSXOBCMTGNB-WXJLVVLYSA-N
InChi (Click to copy)
InChI=1S/C37H52O8/c1-26(17-11-19-28(3)21-13-23-30(5)35(42)43-8)15-9-10-16-27(2)18-12-20-29(4)22-14-24-37(6,7)45-36-34(41)33(40)32(39)31(25-38)44-36/h9-23,31-34,36,38-41H,24-25H2,1-8H3/b10-9+,17-11+,18-12+,21-13+,22-14+,26-15+,27-16+,28-19+,29-20+,30-23+/t31-,32-,33+,34+,36+/m1/s1
SMILES (Click to copy)
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(\C)/C(=O)OC)\C)[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

PubChem CID
163069199
Carotenoid ID
CA00030

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 677.58
Topological Polar Surface Area 127.75
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 7.66
Molar Refractivity 183.61

Admin

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