| Properties | Image |
|---|
| MNX_ID | MNXM51732 |
 |
| reference | chebi:4726 |
| formula | C30H19NO9 |
| global charge | 0 |
| mol weight | 537.48 |
| InChIKey | AFMYMMXSQGUCBK-CWSCUYGGSA-N |
| InChI | InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1 |
| SMILES | COC1=C(C(=O)O)[C@H](C)[C@@]23O[C@]24C2=C(NC3C#C/C=C\C#C[C@@H]14)C1=C(C(=O)C3=C(O)C=CC(O)=C3C1=O)C(O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13-,18?,29-,30+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:12]1[C:19]([C:28](=[O:37])[OH:38])=[C:27]([O:39][CH3:2])[C@@H:13]2[C:7]#[C:5]/[CH:3]=[CH:4]\[C:6]#[C:8][CH:18]3[C@:29]14[C@@:30]2([C:14]1=[C:24]([C:23]2=[C:22]([C:17]([OH:34])=[CH:11]1)[C:25](=[O:35])[C:20]1=[C:15]([OH:32])[CH:9]=[CH:10][C:16]([OH:33])=[C:21]1[C:26]2=[O:36])[NH:31]3)[O:40]4 |
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