Structure Database (LMSD)

Common Name
Hydroxychlorobactene glucoside hexadecanoate
Systematic Name
1'-[(6-O-Acyl-b-D-glucopyranosyl)oxy]-1',2'-dihydro-phi,psi-carotene
Synonyms
LM ID
LMPR01070620
Formula
C62H94O7
Exact Mass
Calculate m/z
950.699955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodococcus sp. (in: high G+C Gram-positive bacteria) (#1831)
Actinomycetes (#1760)
Isolation of a novel carotenoid, OH-chlorobactene glucoside hexadecanoate, and related rare carotenoids from Rhodococcus sp. CIP and their antioxidative activities.,
Biosci Biotechnol Biochem, 2011
Pubmed ID: 22056433

String Representations

InChiKey (Click to copy)
AZBHMZGIIDIQSU-YYDSAQNNSA-N
InChi (Click to copy)
InChI=1S/C62H94O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-40-57(63)67-46-56-58(64)59(65)60(66)61(68-56)69-62(10,11)45-30-39-50(5)37-28-36-49(4)35-27-33-47(2)31-25-26-32-48(3)34-29-38-51(6)41-44-55-53(8)43-42-52(7)54(55)9/h25-29,31-38,41-44,56,58-61,64-66H,12-24,30,39-40,45-46H2,1-11H3/b26-25+,33-27+,34-29+,36-28+,44-41+,47-31+,48-32+,49-35+,50-37+,51-38+/t56-,58-,59+,60-,61+/m1/s1
SMILES (Click to copy)
C1(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)/CCCC(C)(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCCCCCCCCCCCCCC)O2)C)=C(C)C=C1

Other Databases

PubChem CID
101534476
Carotenoid ID
CA00712

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 2
Aromatic Rings 1
Rotatable Bonds 33
Van der Waals Molecular Volume 1070.11
Topological Polar Surface Area 107.52
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 17.38
Molar Refractivity 295.56

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021