| Properties | Image |
|---|
| MNX_ID | MNXM167357 |
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| reference | metacycM:CPD-18564 |
| formula | C48H82N7O17P3S |
| global charge | -4 |
| mol weight | 1154.205 |
| InChIKey | WZHGNXKRUDLHOX-DUPGOJFYSA-J |
| InChI | InChI=1S/C48H86N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(2)28-35(3)29-36(4)47(60)76-27-26-50-38(56)24-25-51-45(59)42(58)48(5,6)31-69-75(66,67)72-74(64,65)68-30-37-41(71-73(61,62)63)40(57)46(70-37)55-33-54-39-43(49)52-32-53-44(39)55/h29,32-35,37,40-42,46,57-58H,7-28,30-31H2,1-6H3,(H,50,56)(H,51,59)(H,64,65)(H,66,67)(H2,49,52,53)(H2,61,62,63)/p-4/b36-29+/t34-,35-,37+,40+,41+,42-,46+/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)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=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C48H86N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(2)28-35(3)29-36(4)47(60)76-27-26-50-38(56)24-25-51-45(59)42(58)48(5,6)31-69-75(66,67)72-74(64,65)68-30-37-41(71-73(61,62)63)40(57)46(70-37)55-33-54-39-43(49)52-32-53-44(39)55/h29,32-35,37,40-42,46,57-58H,7-28,30-31H2,1-6H3,(H,50,56)(H,51,59)(H,64,65)(H,66,67)(H2,49,52,53)(H2,61,62,63)/b36-29+/t34-,35-,37+,40+,41+,42-,46+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C@H:34]([CH3:2])[CH2:28][C@H:35]([CH3:3])/[CH:29]=[C:36](\[CH3:4])[C:47](=[O:60])[S:76][CH2:27][CH2:26][N:50]=[C:38]([CH2:24][CH2:25][N:51]=[C:45]([C@@H:42]([C:48]([CH3:5])([CH3:6])[CH2:31][O:69][P:75]([OH:66])(=[O:67])[O:72][P:74]([OH:64])(=[O:65])[O:68][CH2:30][C@@H:37]1[C@@H:41]([O:71][P:73]([OH:61])([OH:62])=[O:63])[C@@H:40]([OH:57])[C@H:46]([N:55]2[CH:33]=[N:54][C:39]3=[C:43]([NH2:49])[N:52]=[CH:32][N:53]=[C:44]32)[O:70]1)[OH:58])[OH:59])[OH:56] |
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