| Properties | Image |
|---|
| MNX_ID | MNXM162898 |
 |
| reference | biggM:CE5345 |
| formula | C41H60N7O20P3S |
| global charge | -4 |
| mol weight | 1095.949 |
| InChIKey | KPSNLEVFRZBSQC-BFOLZZJOSA-J |
| InChI | InChI=1S/C41H64N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-12,15,25-27,30,34-36,40,49,54-55H,4-7,13-14,16-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-4/b10-9+,11-8?,15-12+/t27-,30?,34?,35?,36?,40+/m1/s1 |
| SMILES | CCCCCC=CC[C@@H](O)/C=C/C=C/CCC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1O[C@H](N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C41H64N7O20P3S/c1-4-5-6-7-8-11-14-27(49)15-12-9-10-13-16-28(50)21-29(51)22-32(53)72-20-19-43-31(52)17-18-44-39(56)36(55)41(2,3)24-65-71(62,63)68-70(60,61)64-23-30-35(67-69(57,58)59)34(54)40(66-30)48-26-47-33-37(42)45-25-46-38(33)48/h8-12,15,25-27,30,34-36,40,49,54-55H,4-7,13-14,16-24H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/b10-9+,11-8?,15-12+/t27-,30?,34?,35?,36?,40+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH:8]=[CH:11][CH2:14][C@H:27](/[CH:15]=[CH:12]/[CH:9]=[CH:10]/[CH2:13][CH2:16][C:28]([CH2:21][C:29]([CH2:22][C:32](=[O:53])[S:72][CH2:20][CH2:19][N:43]=[C:31]([CH2:17][CH2:18][N:44]=[C:39]([CH:36]([C:41]([CH3:2])([CH3:3])[CH2:24][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:23][CH:30]1[CH:35]([O:67][P:69]([OH:57])([OH:58])=[O:59])[CH:34]([OH:54])[C@@H:40]([N:48]2[CH:26]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:25][N:46]=[C:38]32)[O:66]1)[OH:55])[OH:56])[OH:52])=[O:51])=[O:50])[OH:49] |
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