| Properties | Image |
|---|
| MNX_ID | MNXM731010 |
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| reference | biggM:CE4854 |
| formula | C43H66N7O17P3S |
| global charge | -4 |
| mol weight | 1078.022 |
| InChIKey | BEEQBBPNTYBGDP-XCDRBBNYSA-J |
| InChI | InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b6-5-,9-8-,12-11-,15-14-/t32?,36?,37?,38?,42-/m0/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1O[C@H](N2C=NC3=C2N=CN=C3N)C(O)C1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-/t32?,36?,37?,38?,42-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:34](=[O:52])[S:71][CH2:27][CH2:26][N:45]=[C:33]([CH2:24][CH2:25][N:46]=[C:41]([CH:38]([C:43]([CH3:2])([CH3:3])[CH2:29][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:28][CH:32]1[CH:37]([O:66][P:68]([OH:56])([OH:57])=[O:58])[CH:36]([OH:53])[C@@H:42]([N:50]2[CH:31]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:30][N:48]=[C:40]32)[O:65]1)[OH:54])[OH:55])[OH:51] |
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