In-Silico Structure Database (LMISSD)

HO O O O NH OH O OH O OH OH O O HO HO O HO HO OH OH O OH HO OH O H OH O NH H O
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0504AC03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1428.870453
Formula
C70H128N2O27
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
XMLXDYAPESACNQ-XMDWMYEBSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(79)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-60(88)57(85)62(48(39-75)95-67)96-70-61(89)65(54(82)47(38-74)93-70)99-66-51(71-43(4)77)64(98-69-59(87)56(84)53(81)46(37-73)92-69)63(49(40-76)94-66)97-68-58(86)55(83)52(80)42(3)91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72,79)/b35-33+/t42?,44-,45+,46?,47?,48?,49?,51?,52+,53-,54-,55?,56-,57+,58-,59?,60?,61?,62+,63+,64+,65-,66-,67+,68+,69-,70-/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@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O

References

Other Databases

PubChem CID
44260630

Calculated Physicochemical Properties

Heavy Atoms 99
Rings 5
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1409.17
Topological Polar Surface Area 464.30
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 10.57
Molar Refractivity 373.65