| Properties | Image |
|---|
| MNX_ID | MNXM130985 |
 |
| reference | chebi:71979 |
| formula | C54H95N7O13 |
| global charge | 0 |
| mol weight | 1050.39 |
| InChIKey | HPBKRTWLUQRMNA-PTYDTDROSA-N |
| InChI | InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1 |
| SMILES | CC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1 |
MNX internals
| InChI (mnx) | InChI=1/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:31]([CH3:2])[CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][C@@H:37]1[CH2:29][C:44]([OH:62])=[N:55][C@@H:38]([CH2:23][CH2:24][C:45](=[O:63])[OH:64])[C:48]([OH:67])=[N:56][C@@H:39]([CH2:25][CH:32]([CH3:3])[CH3:4])[C:49]([OH:68])=[N:58][C@H:41]([CH2:27][CH:34]([CH3:7])[CH3:8])[C:52]([OH:71])=[N:61][C@@H:47]([CH:36]([CH3:11])[CH3:12])[C:53]([OH:72])=[N:59][C@@H:42]([CH2:30][C:46](=[O:65])[OH:66])[C:51]([OH:70])=[N:57][C@H:40]([CH2:26][CH:33]([CH3:5])[CH3:6])[C:50]([OH:69])=[N:60][C@@H:43]([CH2:28][CH:35]([CH3:9])[CH3:10])[C:54](=[O:73])[O:74]1 |
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