| Properties | Image |
|---|
| MNX_ID | MNXM740870 |
 |
| reference | biggM:srch |
| formula | C42H39N4O16 |
| global charge | -7 |
| mol weight | 855.786 |
| InChIKey | KWIZRXMMFRBUML-SSNFXWCSSA-G |
| InChI | InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(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- |
| SMILES | CC1(CC(=O)[O-])/C2=C/C3=C(CC(=O)[O-])C(CCC(=O)[O-])=C(C=C4N=C(/C=C5\[NH2+]/C(=C\C(=N2)C1CCC(=O)[O-])C(C)(CC(=O)[O-])C5CCC(=O)[O-])C(CC(=O)[O-])=C4CCC(=O)[O-])N3 |
MNX internals
| InChI (mnx) | InChI=1/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(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? |
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| SMILES (mnx) | [CH3:1][C:41]1([CH2:17][C:39](=[O:59])[OH:60])[CH:23]([CH2:5][CH2:9][C:35](=[O:51])[OH:52])/[C:29]2=[CH:14]/[C:27]3=[N:43]\[C:25](=[CH:13]/[C:26]4=[C:20]([CH2:4][CH2:8][C:34](=[O:49])[OH:50])[C:22]([CH2:12][C:38](=[O:57])[OH:58])=[C:28](/[CH:15]=[C:31]5/[C:42]([CH3:2])([CH2:18][C:40](=[O:61])[OH:62])[CH:24]([CH2:6][CH2:10][C:36](=[O:53])[OH:54])[C:30](=[N:46]5)/[CH:16]=[C:32]/1[NH:45]2)[NH:44]4)[C:19]([CH2:3][CH2:7][C:33](=[O:47])[OH:48])=[C:21]3[CH2:11][C:37](=[O:55])[OH:56] |
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