Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601DH07
Formula
Exact Mass
Calculate m/z
1221.796164
Sum Composition
Status
Active (generated by computational methods)
3D model of
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
String Representations
InChiKey (Click to copy)
QWCSDQFLGUUBGR-CQFDVBPISA-N
InChi (Click to copy)
InChI=1S/C63H115NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-50(71)64-44(45(68)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)43-80-60-55(76)54(75)57(49(42-67)82-60)83-61-56(77)59(53(74)48(41-66)81-61)85-63(62(78)79)39-46(69)51(72)58(84-63)52(73)47(70)40-65/h17-18,35,37,44-49,51-61,65-70,72-77H,3-16,19-34,36,38-43H2,1-2H3,(H,64,71)(H,78,79)/b18-17-,37-35+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
85
Rings
3
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1246.41
Topological Polar Surface Area
370.75
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
21
logP
11.43
Molar Refractivity
328.67
Admin
Created at
-
Updated at
26th Jul 2021