| Properties | Image |
|---|
| MNX_ID | MNXM1595516 |
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| reference | vmhM:misoacoa
vmhM:misoacoa |
| formula | C42H66N7O20P3S |
| global charge | -4 |
| mol weight | 1114.008 |
| InChIKey | DEOYCXHNFKDEGF-COODMDIUSA-J |
| InChI | InChI=1S/C42H70N7O20P3S/c1-5-6-16-42(4,57)17-11-13-27-26(28(50)21-29(27)51)12-9-7-8-10-14-32(53)73-20-19-44-31(52)15-18-45-39(56)36(55)41(2,3)23-66-72(63,64)69-71(61,62)65-22-30-35(68-70(58,59)60)34(54)40(67-30)49-25-48-33-37(43)46-24-47-38(33)49/h11,13,24-27,29-30,34-36,40,51,54-55,57H,5-10,12,14-23H2,1-4H3,(H,44,52)(H,45,56)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/p-4/b13-11+/t26-,27-,29-,30-,34-,35-,36+,40-,42?/m1/s1 |
| SMILES | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C42H70N7O20P3S/c1-5-6-16-42(4,57)17-11-13-27-26(28(50)21-29(27)51)12-9-7-8-10-14-32(53)73-20-19-44-31(52)15-18-45-39(56)36(55)41(2,3)23-66-72(63,64)69-71(61,62)65-22-30-35(68-70(58,59)60)34(54)40(67-30)49-25-48-33-37(43)46-24-47-38(33)49/h11,13,24-27,29-30,34-36,40,51,54-55,57H,5-10,12,14-23H2,1-4H3,(H,44,52)(H,45,56)(H,61,62)(H,63,64)(H2,43,46,47)(H2,58,59,60)/b13-11+/t26-,27-,29-,30-,34-,35-,36+,40-,42?/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:6][CH2:16][C:42]([CH3:4])([CH2:17]/[CH:11]=[CH:13]/[C@@H:27]1[C@@H:26]([CH2:12][CH2:9][CH2:7][CH2:8][CH2:10][CH2:14][C:32](=[O:53])[S:73][CH2:20][CH2:19][NH:44][C:31]([CH2:15][CH2:18][NH:45][C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:23][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:22][C@@H:30]2[C@@H:35]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@@H:34]([OH:54])[C@H:40]([n:49]3[cH:25][n:48][c:33]4[c:37]([NH2:43])[n:46][cH:24][n:47][c:38]43)[O:67]2)[OH:55])=[O:56])=[O:52])[C:28](=[O:50])[CH2:21][C@H:29]1[OH:51])[OH:57] |
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