| Properties | Image |
|---|
| MNX_ID | MNXM9919 |
 |
| reference | metacycM:CPD-13694 |
| formula | C48H72N7O19P3S |
| global charge | -4 |
| mol weight | 1176.123 |
| InChIKey | LPAPCIXIEIQRQA-OQRFGCRRSA-J |
| InChI | InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 |
| SMILES | CC(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-])C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:26]([CH2:7][CH2:12][CH:34]([CH:27]([CH3:2])[C:45](=[O:62])[S:78][CH2:20][CH2:19][N:50]=[C:36]([CH2:15][CH2:18][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:35]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])[OH:57])[C@H:31]1[CH2:10][CH2:11][C@H:32]2[C@@H:30]3[CH2:9][CH2:8][C:28]4=[CH:21][C:29](=[O:56])[CH2:13][CH2:16][C@:47]4([CH3:5])[C@H:33]3[CH2:14][CH2:17][C@:48]12[CH3:6] |
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