| Properties | Image |
|---|
| MNX_ID | MNXM12517 |
 |
| reference | metacycM:CPD-9467 |
| formula | C54H85O24 |
| global charge | -1 |
| mol weight | 1118.25 |
| InChIKey | PXGJYJGHNZFNDH-NTSFPTSJSA-M |
| InChI | InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/p-1/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:49]1([CH3:2])[CH2:14][CH2:16][C@:54]2([C:48](=[O:70])[O:78][C@H:46]3[C@H:38]([OH:66])[C@@H:35]([OH:63])[C@H:32]([OH:60])[C@@H:26]([CH2:21][OH:57])[O:73]3)[CH2:17][CH2:15][C@:52]3([CH3:6])[C:22](=[CH:8][CH2:9][C@@H:28]4[C@@:51]5([CH3:5])[CH2:12][CH2:11][C@H:29]([O:74][C@H:47]6[C@H:39]([OH:67])[C@@H:40]([O:75][C@H:44]7[C@H:36]([OH:64])[C@@H:33]([OH:61])[C@@H:30]([OH:58])[C@@H:24]([CH2:19][OH:55])[O:71]7)[C@H:41]([O:76][C@H:45]7[C@H:37]([OH:65])[C@@H:34]([OH:62])[C@H:31]([OH:59])[C@@H:25]([CH2:20][OH:56])[O:72]7)[C@@H:42]([C:43](=[O:68])[OH:69])[O:77]6)[C:50]([CH3:3])([CH3:4])[C@@H:27]5[CH2:10][CH2:13][C@:53]43[CH3:7])[C@@H:23]2[CH2:18]1 |
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