| Properties | Image |
|---|
| MNX_ID | MNXM149522 |
 |
| reference | metacycM:CPD-17629 |
| formula | C39H66N7O19P3S |
| global charge | -4 |
| mol weight | 1061.976 |
| InChIKey | BYAKZEMVZLSFMS-OQQBBSOTSA-J |
| InChI | InChI=1S/C39H70N7O19P3S/c1-4-5-6-7-9-12-15-26(47)27(48)16-13-10-8-11-14-17-30(50)69-21-20-41-29(49)18-19-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,47-48,51-52H,4-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-4/t26-,27+,28+,32+,33+,34-,38+/m0/s1 |
| SMILES | CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=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/C39H70N7O19P3S/c1-4-5-6-7-9-12-15-26(47)27(48)16-13-10-8-11-14-17-30(50)69-21-20-41-29(49)18-19-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,47-48,51-52H,4-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/t26-,27+,28+,32+,33+,34-,38+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:9][CH2:12][CH2:15][C@@H:26]([C@@H:27]([CH2:16][CH2:13][CH2:10][CH2:8][CH2:11][CH2:14][CH2:17][C:30](=[O:50])[S:69][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:23][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:22][C@@H:28]1[C@@H:33]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:32]([OH:51])[C@H:38]([N:46]2[CH:25]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:24][N:44]=[C:36]32)[O:63]1)[OH:52])[OH:53])[OH:49])[OH:48])[OH:47] |
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