| Properties | Image |
|---|
| MNX_ID | MNXM1370921 |
 |
| reference | seedM:cpd03913 |
| formula | C45H58N6O12 |
| global charge | -4 |
| mol weight | 874.989 |
| InChIKey | ZGGWTIPDUOTHRA-FVLIVPSMSA-J |
| InChI | InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-4/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
| SMILES | CC1=C2[NH+]=C(C=C3N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]4CCC(=O)[O-])[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18?,36-21?,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:21]1=[C:36]2[C@@H:24]([CH2:10][CH2:13][C:32](=[O:56])[OH:57])[C:41]([CH3:3])([CH3:4])[C:28](=[N:49]2)[CH:18]=[C:27]2[C@@H:23]([CH2:9][CH2:12][C:31](=[O:54])[OH:55])[C@:43]([CH3:6])([CH2:19][C:29](=[NH:46])[OH:52])/[C:39](=[C:22](\[CH3:2])[C:37]3=[N:51][C@@:45]([CH3:8])([C@H:40]4[C@H:26]([CH2:17][C:35](=[O:62])[OH:63])[C@@:42]([CH3:5])([CH2:16][CH2:15][C:34](=[O:60])[OH:61])[C:38]1=[N:50]4)[C@@:44]([CH3:7])([CH2:20][C:30](=[NH:47])[OH:53])[C@@H:25]3[CH2:11][CH2:14][C:33](=[O:58])[OH:59])[NH:48]2 |
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