In-Silico Structure Database (LMISSD)

OH O HO O OH NH HO O O OH O NH O HO O O HO O O OH O N H HO O O OH O HO HO OH O OH O HO HO O OH OH OH HO OH O H NH O OH H O O OH NH HO O HO OH O O O OH HO O OH OH O
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0505EO07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2578.314000
Formula
C116H203N5O57
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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)
MSLSIBOIINSJBO-QGYUQALESA-N
InChi (Click to copy)
InChI=1S/C116H203N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(136)121-60(61(135)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-157-110-93(153)90(150)101(70(52-130)168-110)173-114-95(155)103(81(141)65(47-125)162-114)176-107-74(118-57(5)132)85(145)99(68(50-128)165-107)172-115-96(156)104(82(142)71(169-115)54-158-106-73(117-56(4)131)83(143)97(66(48-126)164-106)170-112-92(152)88(148)78(138)62(44-122)160-112)177-109-75(119-58(6)133)84(144)98(67(49-127)166-109)171-113-94(154)102(80(140)64(46-124)161-113)175-108-76(120-59(7)134)86(146)100(69(51-129)167-108)174-116-105(89(149)79(139)63(45-123)163-116)178-111-91(151)87(147)77(137)55(3)159-111/h22-23,40,42,55,60-71,73-116,122-130,135,137-156H,8-21,24-39,41,43-54H2,1-7H3,(H,117,131)(H,118,132)(H,119,133)(H,120,134)(H,121,136)/b23-22-,42-40+/t55?,60-,61+,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,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-,115-,116-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO[C@H]6OC(CO)[C@H](O[C@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)[C@@H](O)C6NC(C)=O)O[C@H](O[C@H]6C(CO)O[C@H](O[C@@H]7[C@H](O)C(CO)O[C@H](O[C@H]8C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]8O)C7O)C(NC(C)=O)[C@@H]6O)C5O)C(NC(C)=O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261842

Calculated Physicochemical Properties

Heavy Atoms 178
Rings 11
Aromatic Rings 0
Rotatable Bonds 73
Van der Waals Molecular Volume 2416.95
Topological Polar Surface Area 978.23
Hydrogen Bond Donors 35
Hydrogen Bond Acceptors 57
logP 9.59
Molar Refractivity 640.92