| Properties | Image |
|---|
| MNX_ID | MNXM1370920 |
 |
| reference | metacycM:CPD-688 |
| formula | C45H58N6O12 |
| global charge | -4 |
| mol weight | 874.989 |
| InChIKey | BYLRAQWTUVCQLV-BRPYDKQXSA-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/h18,23-26,40,50H,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/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
| SMILES | C/C1=C2/[NH2+][C@H]([C@H](CC(=O)[O-])[C@@]2(C)CCC(=O)[O-])[C@]2(C)N=C(/C(C)=C3\N=C(/C=C4\N=C1[C@@H](CCC(=O)[O-])C4(C)C)[C@@H](CCC(=O)[O-])[C@]3(C)CC(N)=O)[C@@H](CCC(=O)[O-])[C@]2(C)CC(N)=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/h18,23-26,40,50H,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)/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:21]1=[C:38]2\[C@:42]([CH3:5])([CH2:16][CH2:15][C:34](=[O:60])[OH:61])[C@@H:26]([CH2:17][C:35](=[O:62])[OH:63])[C@H:40]([C@@:45]3([CH3:8])[C@@:44]([CH3:7])([CH2:20][C:30](=[NH:47])[OH:53])[C@H:25]([CH2:11][CH2:14][C:33](=[O:58])[OH:59])[C:37](=[N:51]3)/[C:22]([CH3:2])=[C:39]3[C@@:43]([CH3:6])([CH2:19][C:29](=[NH:46])[OH:52])[C@H:23]([CH2:9][CH2:12][C:31](=[O:54])[OH:55])[C:27](=[N:48]/3)\[CH:18]=[C:28]3\[C:41]([CH3:3])([CH3:4])[C@H:24]([CH2:10][CH2:13][C:32](=[O:56])[OH:57])[C:36]1=[N:49]3)[NH:50]2 |
|