| Properties | Image |
|---|
| MNX_ID | MNXM147750 |
 |
| reference | metacycM:CPD-15946 |
| formula | C31H54NO9 |
| global charge | 1 |
| mol weight | 584.771 |
| InChIKey | XQKWQTHDMFMQOD-CQGKBTLCSA-O |
| InChI | InChI=1S/C31H53NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,14,18-22,24-25,27-31,33,35,37-38H,9,12-13,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,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@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
MNX internals
| InChI (mnx) | InChI=1/C31H53NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,14,18-22,24-25,27-31,33,35,37-38H,9,12-13,15-16H2,1-8H3/b11-10+,17-14+/t18-,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:19]([CH3:4])/[CH:14]=[C:17]([CH3:2])/[CH:10]=[CH:11]/[C:23](=[O:34])[C@H:18]([CH3:3])[CH2:15][C@H:22]([CH2:12][CH2:13][OH:33])[C@H:30]([O:41][C@H:31]2[C@H:29]([OH:38])[C@@H:27]([N:32]([CH3:7])[CH3:8])[C@H:28]([OH:37])[C@@H:21]([CH3:6])[O:39]2)[C@@H:20]([CH3:5])[C@H:24]([OH:35])[CH2:16][C:26](=[O:36])[O:40]1 |
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