| Properties | Image |
|---|
| MNX_ID | MNXM156203 |
 |
| reference | keggD:D08003 |
| formula | C62H98O13 |
| global charge | 0 |
| mol weight | 1051.453 |
| InChIKey | CSXHKOSAWQTJBT-YDYKLMMDSA-N |
| InChI | InChI=1S/2C31H48O6.H2O/c2*1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h2*9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);1H2/b2*26-20-;/t2*18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m00./s1 |
| SMILES | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O.CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O.O |
MNX internals
| InChI (mnx) | InChI=1/2C31H48O6.H2O/c2*1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h2*9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);1H2/b2*26-20-;/t2*18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m00./s1 |
 |
| SMILES (mnx) | [CH3:1][C:17]([CH3:2])=[CH:9][CH2:8][CH2:10]/[C:20](=[C:26]1\[C@@H:22]2[CH2:15][C@@H:24]([OH:34])[C@H:27]3[C@@:29]4([CH3:5])[CH2:13][CH2:12][C@@H:23]([OH:33])[C@@H:18]([CH3:3])[C@@H:21]4[CH2:11][CH2:14][C@:30]3([CH3:6])[C@@:31]2([CH3:7])[CH2:16][C@@H:25]1[O:37][C:19]([CH3:4])=[O:32])[C:28](=[O:35])[OH:36].[CH3:38][C:54]([CH3:39])=[CH:46][CH2:45][CH2:47]/[C:57](=[C:63]1\[C@@H:59]2[CH2:52][C@@H:61]([OH:71])[C@H:64]3[C@@:66]4([CH3:42])[CH2:50][CH2:49][C@@H:60]([OH:70])[C@@H:55]([CH3:40])[C@@H:58]4[CH2:48][CH2:51][C@:67]3([CH3:43])[C@@:68]2([CH3:44])[CH2:53][C@@H:62]1[O:74][C:56]([CH3:41])=[O:69])[C:65](=[O:72])[OH:73].[OH2:75] |
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