| Properties | Image |
|---|
| MNX_ID | MNXM726270 |
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| reference | metacycM:CPD-7628 |
| formula | C29H38N5O11 |
| global charge | -1 |
| mol weight | 632.647 |
| InChIKey | XXCHLLISXXYZOH-VABKMULXSA-M |
| InChI | InChI=1S/C29H39N5O11/c30-14-20-13-18(16-45-20)15-44-19-3-1-17(2-4-19)11-12-32-24(35)9-6-22(28(40)41)34-26(37)10-7-23(29(42)43)33-25(36)8-5-21(31)27(38)39/h1-4,13,16,21-23H,5-12,14-15,30-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/p-1/t21-,22-,23-/m0/s1 |
| SMILES | [NH3+]CC1=CC(COC2=CC=C(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C=C2)=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C29H39N5O11/c30-14-20-13-18(16-45-20)15-44-19-3-1-17(2-4-19)11-12-32-24(35)9-6-22(28(40)41)34-26(37)10-7-23(29(42)43)33-25(36)8-5-21(31)27(38)39/h1-4,13,16,21-23H,5-12,14-15,30-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H,40,41)(H,42,43)/t21-,22-,23-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:19]([O:44][CH2:15][C:18]2=[CH:16][O:45][C:20]([CH2:14][NH2:30])=[CH:13]2)=[CH:4][CH:2]=[C:17]1[CH2:11][CH2:12][N:32]=[C:24]([CH2:9][CH2:6][C@@H:22]([C:28](=[O:40])[OH:41])[N:34]=[C:26]([CH2:10][CH2:7][C@@H:23]([C:29](=[O:42])[OH:43])[N:33]=[C:25]([CH2:8][CH2:5][C@@H:21]([C:27](=[O:38])[OH:39])[NH2:31])[OH:36])[OH:37])[OH:35] |
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