| Properties | Image |
|---|
| MNX_ID | MNXM1132077 |
 |
| reference | lipidmapsM:LMST04030258 |
| formula | C48H74N7O19P3S |
| global charge | 0 |
| mol weight | 1178.139 |
| InChIKey | KFKKPWDBCOCTSD-APUQYHMQSA-N |
| InChI | InChI=1S/C48H74N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,20,24-26,30-34,36,38-40,44,57,59-60H,7-8,10-19,21-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
| SMILES | C/C(=C\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C48H74N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,20,24-26,30-34,36,38-40,44,57,59-60H,7-8,10-19,21-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/b27-9+/t26-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:26]([CH2:8][CH2:7]/[CH:9]=[C:27](\[CH3:2])[C:45](=[O:62])[S:78][CH2:19][CH2:18][N:50]=[C:35]([CH2:14][CH2:17][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:23][O:71][P:77]([OH:68])(=[O:69])[O:74][P:76]([OH:66])(=[O:67])[O:70][CH2:22][C@@H:34]1[C@@H:39]([O:73][P:75]([OH:63])([OH:64])=[O:65])[C@@H:38]([OH:59])[C@H:44]([N:55]2[CH:25]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:24][N:53]=[C:42]32)[O:72]1)[OH:60])[OH:61])[OH:58])[C@H:30]1[CH2:10][CH2:11][C@H:31]2[C@H:36]3[C@H:32]([CH2:13][CH2:16][C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:15][CH2:12][C:29](=[O:56])[CH:20]=[C:28]1[CH2:21][C@H:33]3[OH:57] |
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