In-Silico Structure Database (LMISSD)

OH O HO O OH NH HO O O OH O HO HO O O NH O O OH O HO O OH O OH O OH HO HO O OH OH HO HO O OH O N H HO O O OH H NH O OH H O OH NH HO O O OH O OH OH OH HO O O OH O HO O
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505BQ04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2568.293265
Formula
C114H201N5O58
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
ZRTLUWODQPTDIG-DSNYOHSPSA-N
InChi (Click to copy)
InChI=1S/C114H201N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(135)119-57(58(134)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-156-108-90(151)87(148)99(68(50-129)167-108)173-113-92(153)101(78(139)62(44-123)162-113)175-106-73(117-55(5)132)84(145)98(67(49-128)165-106)172-114-94(155)103(80(141)69(168-114)52-157-104-71(115-53(3)130)81(142)95(64(46-125)163-104)170-112-93(154)102(79(140)63(45-124)161-112)177-110-89(150)86(147)76(137)60(42-121)159-110)176-107-74(118-56(6)133)83(144)97(66(48-127)166-107)171-111-91(152)100(77(138)61(43-122)160-111)174-105-72(116-54(4)131)82(143)96(65(47-126)164-105)169-109-88(149)85(146)75(136)59(41-120)158-109/h37,39,57-69,71-114,120-129,134,136-155H,7-36,38,40-52H2,1-6H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/b39-37+/t57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,85-,86-,87+,88?,89?,90?,91?,92?,93?,94?,95+,96+,97+,98+,99+,100-,101-,102-,103-,104+,105-,106-,107-,108+,109-,110-,111-,112-,113-,114-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O)O[C@@H]1C(O)[C@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)OC(CO)[C@@H]1O

References

Other Databases

PubChem CID
44261311

Calculated Physicochemical Properties

Heavy Atoms 177
Rings 11
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2393.78
Topological Polar Surface Area 998.46
Hydrogen Bond Donors 36
Hydrogen Bond Acceptors 58
logP 8.29
Molar Refractivity 633.68