| Properties | Image |
|---|
| MNX_ID | MNXM1371104 |
 |
| reference | metacycM:CPD-7907 |
| formula | C42H40N5O15 |
| global charge | -7 |
| mol weight | 854.802 |
| InChIKey | YPXHREMQARDHRX-AHGFGAHVSA-G |
| InChI | InChI=1S/C42H47N5O15/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 |
| SMILES | C[C@@]1(CC(N)=O)/C2=C/C3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(/C=C4\N=C(/C=C5\N/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])N3 |
MNX internals
| InChI (mnx) | InChI=1/C42H47N5O15/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@:41]1([CH2:17][C:33](=[NH:43])[OH:48])[C@H:24]([CH2:6][CH2:10][C:37](=[O:55])[OH:56])[C:30]2=[N:47]/[C:31]1=[CH:15]\[C:28]1=[C:22]([CH2:12][C:39](=[O:59])[OH:60])[C:20]([CH2:4][CH2:8][C:35](=[O:51])[OH:52])=[C:26](/[CH:13]=[C:25]3[C:19]([CH2:3][CH2:7][C:34](=[O:49])[OH:50])=[C:21]([CH2:11][C:38](=[O:57])[OH:58])[C:27](=[N:44]/3)/[CH:14]=[C:29]3/[C@@H:23]([CH2:5][CH2:9][C:36](=[O:53])[OH:54])[C@:42]([CH3:2])([CH2:18][C:40](=[O:61])[OH:62])/[C:32](=[CH:16]/2)[NH:46]3)[NH:45]1 |
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