| Properties | Image |
|---|
| MNX_ID | MNXM160902 |
 |
| reference | metacycM:CPD-16432 |
| formula | C48H46N4O20 |
| global charge | 0 |
| mol weight | 998.904 |
| InChIKey | GBZJIWQNTNUYGZ-OYVVDVHASA-N |
| InChI | InChI=1S/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54-55,57,59H,15-16H2,1-8H3,(H,51,61)/b17-11+/t19-,20+,27+,39-,40+,43-,47-,48-/m0/s1 |
| SMILES | COC1=CC=C2C(=C1)OC(=O)C(NC(=O)C1=NC(C(=O)O[C@H]3[C@H](O)C(=O)[C@]4(C)CNC5=C(O4)C(=O)C4=C(C=C(C)C(O)=C4C(=O)/C(C)=C/[C@@H]3C)C5=O)=C(O)C(O[C@@H]3C[C@](C)([N+](=O)[O-])[C@@H](OC)[C@@H](C)O3)=C1)=C2O |
MNX internals
| InChI (mnx) | InChI=1/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54-55,57,59H,15-16H2,1-8H3,(H,51,61)/b17-11+/t19-,20+,27+,39-,40+,43-,47-,48-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:17]1=[CH:11]\[C@H:19]([CH3:3])[C@@H:40]([O:71][C:46]([C:32]2=[N:50][C:24]([C:44](=[N:51][C:31]3=[C:35]([OH:55])[C:22]4=[C:25]([CH:13]=[C:21]([O:66][CH3:7])[CH:9]=[CH:10]4)[O:70][C:45]3=[O:62])[OH:61])=[CH:14][C:26]([O:69][C@@H:27]3[CH2:15][C@:47]([CH3:5])([N+:52]([O-:64])=[O:65])[C@@H:43]([O:67][CH3:8])[C@@H:20]([CH3:4])[O:68]3)=[C:37]2[OH:57])=[O:63])[C@H:39]([OH:59])[C:42](=[O:60])[C@:48]2([CH3:6])[CH2:16][NH:49][C:30]3=[C:41]([C:38](=[O:58])[C:28]4=[C:29]([C:33]1=[O:53])[C:34]([OH:54])=[C:18]([CH3:2])[CH:12]=[C:23]4[C:36]3=[O:56])[O:72]2 |
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