| Properties | Image |
|---|
| MNX_ID | MNXM46197 |
 |
| reference | keggD:D01685 |
| formula | C72H96ClN17O16 |
| global charge | 0 |
| mol weight | 1491.116 |
| InChIKey | KFEFLCOCAHJBEA-ANRVCLKPSA-N |
| InChI | InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1 |
| SMILES | CC(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@H](CC1=CC=C(Cl)C=C1)C(=O)N[C@H](CC1=CC=CN=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1 |
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| SMILES (mnx) | [CH3:103][C:104](=[O:105])[OH:106].[CH3:1][CH:39]([CH3:2])[CH2:31][C@@H:52]([C:61](=[N:82][C@@H:51]([CH2:15][CH2:9][CH2:28][NH:77][C:69](=[NH:73])[NH2:74])[C:68]([N:88]1[CH2:30][CH2:10][CH2:16][C@H:58]1[C:67](=[N:79][C@H:40]([CH3:3])[C:59](=[NH:72])[OH:92])[OH:100])=[O:101])[OH:94])[N:83]=[C:60]([C@@H:50]([CH2:14][CH2:8][CH2:29][NH:78][C:70](=[NH:75])[OH:102])[N:81]=[C:63]([C@H:54]([CH2:34][C:43]1=[CH:21][CH:26]=[C:49]([OH:91])[CH:25]=[CH:20]1)[N:86]=[C:66]([C@H:57]([CH2:38][OH:89])[N:87]=[C:65]([C@@H:56]([CH2:36][C:45]1=[CH:37][N:76]=[CH:27][CH:7]=[CH:11]1)[N:85]=[C:64]([C@@H:55]([CH2:33][C:42]1=[CH:19][CH:24]=[C:48]([Cl:71])[CH:23]=[CH:18]1)[N:84]=[C:62]([C@@H:53]([CH2:35][C:44]1=[CH:32][C:47]2=[CH:13][CH:6]=[CH:5][CH:12]=[C:46]2[CH:22]=[CH:17]1)[N:80]=[C:41]([CH3:4])[OH:90])[OH:95])[OH:97])[OH:98])[OH:99])[OH:96])[OH:93] |
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