Structure Database (LMSD)

Systematic Name
9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CK03
Formula
C88H154N4O40
Exact Mass
Calculate m/z
1907.013946
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)
OQTCTKZGRMXLRL-WKFDAOGJSA-N
InChi (Click to copy)
InChI=1S/C88H154N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(107)92-52(53(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-121-82-71(113)70(112)74(60(44-96)124-82)126-84-73(115)80(132-88(86(118)119)40-55(104)63(89-48(3)98)77(129-88)66(108)56(105)41-93)75(61(45-97)125-84)127-81-65(91-50(5)100)76(68(110)58(42-94)122-81)128-83-72(114)79(69(111)59(43-95)123-83)131-87(85(116)117)39-54(103)64(90-49(4)99)78(130-87)67(109)57(106)47-120-51(6)101/h35,37,52-61,63-84,93-97,102-106,108-115H,7-34,36,38-47H2,1-6H3,(H,89,98)(H,90,99)(H,91,100)(H,92,107)(H,116,117)(H,118,119)/b37-35+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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]3O[C@@H]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262446

Calculated Physicochemical Properties

Heavy Atoms 132
Rings 6
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1831.28
Topological Polar Surface Area 704.62
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 44
logP 9.21
Molar Refractivity 479.41

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Created at
-
Updated at
27th Aug 2021