Structure Database (LMSD)
Common Name
Renieroside B1
Systematic Name
N-(2R-hydroxy-21Z-octacosenoyl)-1-β-D-glucosyl-9-methyl-sphing-4E,8E,10E-trienine
Synonyms
LM ID
LMSP05010176
Formula
Exact Mass
Calculate m/z
891.716334
Sum Composition
Abbrev Chains
GlcCer 19:3;O2/28:1;O
Status
Active
3D model of Renieroside B1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Haliclona
(#2600287)
Demospongiae
(#6042)
Renierosides, cerebrosides from a marine sponge Haliclona (Reniera) sp.,
J Nat Prod, 2007
J Nat Prod, 2007
Pubmed ID:
17848089
String Representations
InChiKey (Click to copy)
AGFKRWRLAJDUHQ-YHBZXAMRSA-N
InChi (Click to copy)
InChI=1S/C53H97NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-36-41-47(57)52(61)54-45(43-62-53-51(60)50(59)49(58)48(42-55)63-53)46(56)40-37-33-35-39-44(3)38-34-31-29-11-9-7-5-2/h13-14,34,37-40,45-51,53,55-60H,4-12,15-33,35-36,41-43H2,1-3H3,(H,54,61)/b14-13-,38-34+,40-37+,44-39+/t45-,46+,47+,48+,49+,50-,51+,53+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCCCC/C=C\CCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/C=C/CCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
1
Aromatic Rings
Rotatable Bonds
42
Van der Waals Molecular Volume
990.01
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
13.62
Molar Refractivity
264.39
Admin
Created at
14th Jul 2021
Updated at
14th Jul 2021