Structure Database (LMSD)

Systematic Name
Galα1-3Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506BA07
Formula
C80H144N2O33
Exact Mass
Calculate m/z
1660.965143
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
YAKHLBGDOGGCKF-XBRYFSHISA-N
InChi (Click to copy)
InChI=1S/C80H144N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)82-48(49(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-104-76-66(100)64(98)70(55(45-88)110-76)111-78-68(102)74(62(96)53(43-86)107-78)115-80-67(101)72(60(94)52(42-85)109-80)113-75-57(81-47(3)89)71(59(93)51(41-84)105-75)112-79-69(103)73(61(95)54(44-87)108-79)114-77-65(99)63(97)58(92)50(40-83)106-77/h18-19,36,38,48-55,57-80,83-88,90,92-103H,4-17,20-35,37,39-46H2,1-3H3,(H,81,89)(H,82,91)/b19-18-,38-36+/t48-,49+,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75-,76+,77+,78-,79-,80+/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@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[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
44261634

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 6
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1619.91
Topological Polar Surface Area 565.75
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 10.71
Molar Refractivity 429.61

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Created at
-
Updated at
26th Jul 2021