| Properties | Image |
|---|
| MNX_ID | MNXM55960 |
 |
| reference | metacycM:CPD-9484 |
| formula | C36H57O9 |
| global charge | -1 |
| mol weight | 633.843 |
| InChIKey | CCDRPBGPIXPGRW-DLQTVUGOSA-M |
| InChI | InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/p-1/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:31]1([CH3:2])[CH2:13][CH2:15][C@:36]2([C:30](=[O:42])[OH:43])[CH2:16][CH2:14][C@:34]3([CH3:5])[C:20](=[CH:7][CH2:8][C@@H:24]4[C@@:32]5([CH3:3])[CH2:11][CH2:10][C@H:25]([O:45][C@H:29]6[C@H:28]([OH:41])[C@@H:27]([OH:40])[C@H:26]([OH:39])[C@@H:22]([CH2:18][OH:37])[O:44]6)[C@@:33]([CH3:4])([CH2:19][OH:38])[C@@H:23]5[CH2:9][CH2:12][C@:35]43[CH3:6])[C@@H:21]2[CH2:17]1 |
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