| Properties | Image |
|---|
| MNX_ID | MNXM737409 |
 |
| reference | chebi:80508 |
| formula | C31H52N7O17P3S |
| global charge | 0 |
| mol weight | 919.778 |
| InChIKey | VDDADDVBKMQECN-PBCNVRCISA-N |
| InChI | InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26?,30-/m1/s1 |
| SMILES | CC(C)=CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(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/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26?,30-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:18]([CH3:2])=[CH:7][CH2:6][CH2:8][CH:19]([CH3:3])[CH2:13][C:22](=[O:40])[S:59][CH2:12][CH2:11][N:33]=[C:21]([CH2:9][CH2:10][N:34]=[C:29]([CH:26]([C:31]([CH3:4])([CH3:5])[CH2:15][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:14][C@@H:20]1[C@@H:25]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:24]([OH:41])[C@H:30]([N:38]2[CH:17]=[N:37][C:23]3=[C:27]([NH2:32])[N:35]=[CH:16][N:36]=[C:28]32)[O:53]1)[OH:42])[OH:43])[OH:39] |
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