| Properties | Image |
|---|
| MNX_ID | MNXM149163 |
 |
| reference | metacycM:CPD-16444 |
| formula | C51H101N16O14 |
| global charge | 5 |
| mol weight | 1162.467 |
| InChIKey | XRBFWBMDMQIAQF-QWWKCOAGSA-S |
| InChI | InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p+5/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1 |
| SMILES | CCC(C)CCCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](C(=O)N[C@H](CC[NH3+])C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](C(C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC[NH3+])NC1=O)C(C)O |
MNX internals
| InChI (mnx) | InChI=1/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH:27]([CH3:4])[CH2:11][CH2:9][CH2:10][CH2:12][C:38](=[N:58][C@@H:31]([CH2:13][CH2:19][NH2:52])[C:46](=[N:66][C@@H:40]([CH:29]([CH3:6])[OH:69])[C:50](=[N:63][C@H:34]([CH2:16][CH2:22][NH2:55])[C:43](=[N:61][C@H:36]1[CH2:18][CH2:24][N:57]=[C:49]([OH:79])[C@H:39]([CH:28]([CH3:5])[OH:68])[N:65]=[C:47]([OH:77])[C@H:35]([CH2:17][CH2:23][NH2:56])[N:60]=[C:42]([OH:72])[C@H:33]([CH2:15][CH2:21][NH2:54])[N:62]=[C:51]([OH:81])[C@H:41]([CH:30]([CH3:7])[OH:70])[N:67]=[C:48]([OH:78])[C@@H:37]([CH2:25][CH:26]([CH3:2])[CH3:3])[N:64]=[C:44]([OH:74])[C@H:32]([CH2:14][CH2:20][NH2:53])[N:59]=[C:45]1[OH:75])[OH:73])[OH:80])[OH:76])[OH:71] |
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