In-Silico Structure database (LMISSD)
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LM ID | LMSP0505CL07 | |||||||||||||||||||||||||||
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Common Name | - | |||||||||||||||||||||||||||
Systematic Name | Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1- 4Glcβ-Cer(d18:1/24:1(15Z)) | |||||||||||||||||||||||||||
Synonyms | - | |||||||||||||||||||||||||||
Exact Mass | ||||||||||||||||||||||||||||
Formula | C102H180N4O47 | |||||||||||||||||||||||||||
Category | Sphingolipids [SP] | |||||||||||||||||||||||||||
Main Class | Neutral glycosphingolipids [SP05] | |||||||||||||||||||||||||||
Sub Class | Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505] | |||||||||||||||||||||||||||
PubChem Compound ID (CID) | 44261482 | |||||||||||||||||||||||||||
InChIKey | CDHPLLBHABKDFC-IGDPWTAUSA-N | |||||||||||||||||||||||||||
InChI | InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36 -38-40-42-66(118)106-56(57(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)50-136 -97-84(133)81(130)90(64(49-113)145-97)149-100-85(134)91(73(122)60(45-109)140-100 )151-95-69(105-55(6)116)77(126)88(63(48-112)144-95)148-101-86(135)92(152-96-68(1 04-54(5)115)76(125)87(62(47-111)143-96)147-99-83(132)79(128)71(120)58(43-107)139 -99)74(123)65(146-101)51-137-94-67(103-53(4)114)75(124)89(61(46-110)142-94)150-1 02-93(80(129)72(121)59(44-108)141-102)153-98-82(131)78(127)70(119)52(3)138-98/h2 1-22,39,41,52,56-65,67-102,107-113,117,119-135H,7-20,23-38,40,42-51H2,1-6H3,(H,1 03,114)(H,104,115)(H,105,116)(H,106,118)/b22-21-,41-39+/t52?,56-,57+,58?,59?,60? ,61?,62?,63?,64?,65?,67?,68?,69?,70+,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-,10 1-,102-/m0/s1 | |||||||||||||||||||||||||||
SMILES | CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](OCC3O[C@H](O[C@H]4 C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCC CCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)C5O)C(NC(C)=O)[C@@ H]4O)C(O)[C@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4 NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O | |||||||||||||||||||||||||||
MS Spectra | - | |||||||||||||||||||||||||||
Status | Active (generated by computational methods) | |||||||||||||||||||||||||||
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