In-Silico Structure Database (LMISSD)

OH O O HO OH OH O O HO OH OH O HO HO OH O OH O HO O NH H OH O NH H O
Systematic Name
Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0503AB02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1254.781243
Formula
C62H114N2O23
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
GalNAcbeta1-4Galbeta1-4Glc- (Ganglio series) [SP0503]

String Representations

InChiKey (Click to copy)
VELGMVLNORPMAO-MVWUTMQJSA-N
InChi (Click to copy)
InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43?,44?,45?,47?,48-,49-,50-,51+,52+,53?,54?,55?,56-,57+,58+,59-,60+,61-,62-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1[C@H](O)C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC1CO

References

Other Databases

PubChem CID
44260493

Calculated Physicochemical Properties

Heavy Atoms 87
Rings 4
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1247.97
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 9.51
Molar Refractivity 330.63