| Properties | Image |
|---|
| MNX_ID | MNXM158039 |
 |
| reference | keggD:D01854 |
| formula | C38H52CaN2O8 |
| global charge | 0 |
| mol weight | 704.918 |
| InChIKey | QEVLNUAVAONTEW-UZYHXJQGSA-L |
| InChI | InChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1 |
| SMILES | O.O.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)CC1=CC=CC=C1.O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)CC1=CC=CC=C1.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/t2*15-,16+,17-;;;/m00.../s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:6]=[C:14]([CH2:10][C@@H:17]([CH2:11][C:18]([N:20]2[CH2:12][C@@H:15]3[CH2:8][CH2:4][CH2:5][CH2:9][C@@H:16]3[CH2:13]2)=[O:21])[C:19](=[O:22])[OH:23])[CH:7]=[CH:3]1.[CH:24]1=[CH:25][CH:29]=[C:37]([CH2:33][C@@H:40]([CH2:34][C:41]([N:43]2[CH2:35][C@@H:38]3[CH2:31][CH2:27][CH2:28][CH2:32][C@@H:39]3[CH2:36]2)=[O:44])[C:42](=[O:45])[OH:46])[CH:30]=[CH:26]1.[Ca+2:47].[OH2:48].[OH2:49] |
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