| Properties | Image |
|---|
| MNX_ID | MNXM147748 |
 |
| reference | metacycM:CPD-18074 |
| formula | C31H54NO9 |
| global charge | 1 |
| mol weight | 584.771 |
| InChIKey | GRMXJKDVOPKCDG-PJIGYSDQSA-O |
| InChI | InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 |
| SMILES | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C2(C)OC2[C@@H]1C |
MNX internals
| InChI (mnx) | InChI=1/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][C@@H:25]1[C@@H:20]([CH3:5])[CH:29]2[C:31]([CH3:6])(/[CH:12]=[CH:10]/[C:23](=[O:34])[C@H:17]([CH3:2])[CH2:14][C@H:21]([CH2:11][CH2:13][OH:33])[C@H:28]([O:40][C@@H:30]3[C@H:27]([OH:37])[C@@H:22]([N:32]([CH3:7])[CH3:8])[CH2:15][C@@H:18]([CH3:3])[O:38]3)[C@@H:19]([CH3:4])[C@H:24]([OH:35])[CH2:16][C:26](=[O:36])[O:39]1)[O:41]2 |
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