| Properties | Image |
|---|
| MNX_ID | MNXM161540 |
 |
| reference | metacycM:CPD-17823 |
| formula | C67H96N2O24 |
| global charge | 0 |
| mol weight | 1313.495 |
| InChIKey | KAJYHKRSEVHEGX-HCQSHQBASA-N |
| InChI | InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1 |
| SMILES | COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6CC[C@@H](O[C@H]7C[C@@H](O)[C@@H](O[C@H]8CC[C@@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](OC(C)=O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)OC4(C=C(C=O)C[C@H](O)[C@H]4/C=C/2C)C3=O)C[C@]1(C)[N+](=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:30]1=[CH:14]/[CH2:18][C@H:47]([O:88][C@H:54]2[CH2:28][C@:65]([CH3:11])([N+:69]([O-:79])=[O:80])[C@@H:60]([N:68]=[C:64]([OH:78])[O:81][CH3:13])[C@@H:38]([CH3:9])[O:86]2)/[C:31]([CH3:2])=[CH:23]/[C@@H:43]2[C@@H:45]([OH:73])[CH2:24][C:40]([CH:29]=[O:70])=[CH:27][C:67]23[C:62](=[O:76])[C:55](=[C:63]([OH:77])[O:93]3)[C:61](=[O:75])[C@:66]2([CH3:12])[C@H:42]1[CH:16]=[CH:15][C@H:41]1[C@H:56]2[C@@H:32]([CH3:3])[CH2:22][C@H:33]([CH3:4])[C@@H:57]1[O:92][C@H:53]1[CH2:26][C@@H:49]([O:90][C@H:50]2[CH2:21][CH2:19][C@@H:48]([O:89][C@H:52]3[CH2:25][C@@H:46]([OH:74])[C@@H:58]([O:91][C@H:51]4[CH2:20][CH2:17][C@@H:44]([OH:72])[C@H:34]([CH3:5])[O:82]4)[C@H:36]([CH3:7])[O:84]3)[C@H:35]([CH3:6])[O:83]2)[C@@H:59]([O:87][C:39]([CH3:10])=[O:71])[C@H:37]([CH3:8])[O:85]1 |
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