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 N H HO O O OH O HO HO OH O OH O HO HO O OH O OH HO OH O 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
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505EO04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2552.298350
Formula
C114H201N5O57
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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)
YVYVYDPWIWXIPW-JMJGRIQZSA-N
InChi (Click to copy)
InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(134)119-58(59(133)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-155-108-91(151)88(148)99(68(50-128)166-108)171-112-93(153)101(79(139)63(45-123)160-112)174-105-72(116-55(5)130)83(143)97(66(48-126)163-105)170-113-94(154)102(80(140)69(167-113)52-156-104-71(115-54(4)129)81(141)95(64(46-124)162-104)168-110-90(150)86(146)76(136)60(42-120)158-110)175-107-73(117-56(6)131)82(142)96(65(47-125)164-107)169-111-92(152)100(78(138)62(44-122)159-111)173-106-74(118-57(7)132)84(144)98(67(49-127)165-106)172-114-103(87(147)77(137)61(43-121)161-114)176-109-89(149)85(145)75(135)53(3)157-109/h38,40,53,58-69,71-114,120-128,133,135-154H,8-37,39,41-52H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,134)/b40-38+/t53?,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)
CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O)[C@H](OC(CO[C@H]7OC(CO)[C@H](O[C@H]8OC(CO)[C@@H](O)[C@@H](O)C8O)[C@@H](O)C7NC(C)=O)[C@H]6O)O[C@H]6C(CO)O[C@H](O[C@H]7C(O)[C@@H](O[C@H]8C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]8O)OC(CO)[C@H]7O)C(NC(C)=O)[C@@H]6O)C(NC(C)=O)[C@@H]5O)OC(CO)[C@H]4O)C(NC(C)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261839

Calculated Physicochemical Properties

Heavy Atoms 176
Rings 11
Aromatic Rings 0
Rotatable Bonds 72
Van der Waals Molecular Volume 2384.99
Topological Polar Surface Area 978.23
Hydrogen Bond Donors 35
Hydrogen Bond Acceptors 57
logP 9.03
Molar Refractivity 631.78