| Properties | Image |
|---|
| MNX_ID | MNXM1094937 |
 |
| reference | chebi:147381 |
| formula | C75H131N24O15 |
| global charge | 5 |
| mol weight | 1609.026 |
| InChIKey | OVVIBUHLQIYUEU-IWIISZHXSA-S |
| InChI | InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/p+5/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][C@H:45]([CH3:6])[C@@H:61]([C:70](=[N:94][C@@H:53]([CH2:25][CH2:17][CH2:35][NH:87][C:75](=[NH:83])[NH2:84])[C:71]([N:99]1[CH2:36][CH2:18][CH2:26][C@H:58]1[C:69](=[N:93][C@@H:50]([CH2:21][CH2:11][CH2:13][CH2:31][NH2:76])[C:64](=[N:96][C@@H:56]([CH2:38][CH:44]([CH3:4])[CH3:5])[C:67](=[N:95][C@@H:54]([CH2:22][CH2:12][CH2:14][CH2:32][NH2:77])[C:72](=[O:113])[OH:114])[OH:108])[OH:105])[OH:110])=[O:112])[OH:111])[N:98]=[C:65]([C@H:52]([CH2:24][CH2:16][CH2:34][NH:86][C:74](=[NH:81])[NH2:82])[N:91]=[C:63]([C@H:51]([CH2:23][CH2:15][CH2:33][NH:85][C:73](=[NH:79])[NH2:80])[N:92]=[C:66]([C@H:55]([CH2:37][CH:43]([CH3:2])[CH3:3])[N:97]=[C:68]([C@H:57]([CH2:40][C:46]1=[CH:19][CH:9]=[CH:8][CH:10]=[CH:20]1)[N:90]=[C:60]([CH2:42][N:88]=[C:59]([CH2:41][N:89]=[C:62]([C@H:49]([CH2:39][C:47]1=[CH:28][CH:30]=[C:48]([OH:100])[CH:29]=[CH:27]1)[NH2:78])[OH:103])[OH:101])[OH:102])[OH:109])[OH:107])[OH:104])[OH:106] |
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