| Properties | Image |
|---|
| MNX_ID | MNXM52544 |
 |
| reference | keggD:D02523 |
| formula | C57H105NO16 |
| global charge | 0 |
| mol weight | 1060.458 |
| InChIKey | FPEVNWDVXZGKCD-SAVXWCSHSA-N |
| InChI | InChI=1S/C39H69NO14.C18H36O2/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3;2-17H2,1H3,(H,19,20)/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-;/m1./s1 |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |
MNX internals
| InChI (mnx) | InChI=1/C39H69NO14.C18H36O2/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3;2-17H2,1H3,(H,19,20)/t19-,20-,21+,22+,23-,24+,26+,27-,28+,30+,31-,32-,33+,34-,36+,37-,38-,39-;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH2:15][C@@H:27]1[C@@:39]([CH3:11])([OH:47])[C@H:32]([OH:43])[C@@H:21]([CH3:4])[C:29](=[O:42])[C@H:19]([CH3:2])[CH2:17][C@@:37]([CH3:9])([OH:46])[C@H:34]([O:54][C@H:36]2[C@H:31]([O:51][C:25]([CH3:8])=[O:41])[C@@H:26]([N:40]([CH3:12])[CH3:13])[CH2:16][C@@H:20]([CH3:3])[O:49]2)[C@@H:22]([CH3:5])[C@H:30]([O:53][C@H:28]2[CH2:18][C@@:38]([CH3:10])([O:48][CH3:14])[C@@H:33]([OH:44])[C@H:24]([CH3:7])[O:50]2)[C@@H:23]([CH3:6])[C:35](=[O:45])[O:52]1.[CH3:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH2:61][CH2:62][CH2:63][CH2:64][CH2:65][CH2:66][CH2:67][CH2:68][CH2:69][CH2:70][CH2:71][C:72](=[O:73])[OH:74] |
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