Structure Database (LMSD)

Systematic Name
KDNα2-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601DH06
Formula
C65H121NO21
Exact Mass
Calculate m/z
1251.843114
Sum Composition
Hex(2)-KDN-Cer 44:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
SKQFTUSXOSPJGM-QQKUWDNKSA-N
InChi (Click to copy)
InChI=1S/C65H121NO21/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-52(73)66-46(47(70)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)45-82-62-57(78)56(77)59(51(44-69)84-62)85-63-58(79)61(55(76)50(43-68)83-63)87-65(64(80)81)41-48(71)53(74)60(86-65)54(75)49(72)42-67/h37,39,46-51,53-63,67-72,74-79H,3-36,38,40-45H2,1-2H3,(H,66,73)(H,80,81)/b39-37+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262617

Calculated Physicochemical Properties

Heavy Atoms 87
Rings 3
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1283.65
Topological Polar Surface Area 370.75
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 12.44
Molar Refractivity 338.00

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Created at
-
Updated at
26th Jul 2021