| Properties | Image |
|---|
| MNX_ID | MNXM113823 |
 |
| reference | chebi:67904 |
| formula | C127H186N36O41S6 |
| global charge | 0 |
| mol weight | 3065.498 |
| InChIKey | FGHWTXMNNRWBCE-PEYIALSASA-N |
| InChI | InChI=1S/C127H186N36O41S6/c1-56(2)38-73-123(201)161-35-20-29-84(161)115(193)154-95(57(3)4)117(195)148-76-50-205-206-51-77-111(189)157-100(62(10)167)122(200)152-80-54-209-207-52-78(151-121(199)99(61(9)166)156-106(184)69(31-32-93(176)177)139-89(172)47-137-104(76)182)108(186)143-70(39-64-22-13-12-14-23-64)102(180)135-45-88(171)134-46-92(175)153-97(59(7)164)119(197)150-79(109(187)145-72(42-87(129)170)107(185)159-101(63(11)168)126(204)163-37-18-27-82(163)113(191)138-49-91(174)141-77)53-208-210-55-81(112(190)158-98(60(8)165)120(198)142-68(26-17-33-132-127(130)131)105(183)144-71(41-86(128)169)103(181)136-48-90(173)140-73)149-118(196)96(58(5)6)155-116(194)85-30-21-36-162(85)124(202)74(40-65-44-133-67-25-16-15-24-66(65)67)147-114(192)83-28-19-34-160(83)125(203)75(43-94(178)179)146-110(80)188/h12-16,22-25,44,56-63,68-85,95-101,133,164-168H,17-21,26-43,45-55H2,1-11H3,(H2,128,169)(H2,129,170)(H,134,171)(H,135,180)(H,136,181)(H,137,182)(H,138,191)(H,139,172)(H,140,173)(H,141,174)(H,142,198)(H,143,186)(H,144,183)(H,145,187)(H,146,188)(H,147,192)(H,148,195)(H,149,196)(H,150,197)(H,151,199)(H,152,200)(H,153,175)(H,154,193)(H,155,194)(H,156,184)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t59-,60-,61-,62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+,101+/m1/s1 |
| SMILES | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSCC3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC3=C1C=CC=C3)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |
MNX internals
| InChI (mnx) | InChI=1/C127H186N36O41S6/c1-56(2)38-73-123(201)161-35-20-29-84(161)115(193)154-95(57(3)4)117(195)148-76-50-205-206-51-77-111(189)157-100(62(10)167)122(200)152-80-54-209-207-52-78(151-121(199)99(61(9)166)156-106(184)69(31-32-93(176)177)139-89(172)47-137-104(76)182)108(186)143-70(39-64-22-13-12-14-23-64)102(180)135-45-88(171)134-46-92(175)153-97(59(7)164)119(197)150-79(109(187)145-72(42-87(129)170)107(185)159-101(63(11)168)126(204)163-37-18-27-82(163)113(191)138-49-91(174)141-77)53-208-210-55-81(112(190)158-98(60(8)165)120(198)142-68(26-17-33-132-127(130)131)105(183)144-71(41-86(128)169)103(181)136-48-90(173)140-73)149-118(196)96(58(5)6)155-116(194)85-30-21-36-162(85)124(202)74(40-65-44-133-67-25-16-15-24-66(65)67)147-114(192)83-28-19-34-160(83)125(203)75(43-94(178)179)146-110(80)188/h12-16,22-25,44,56-63,68-85,95-101,133,164-168H,17-21,26-43,45-55H2,1-11H3,(H2,128,169)(H2,129,170)(H,134,171)(H,135,180)(H,136,181)(H,137,182)(H,138,191)(H,139,172)(H,140,173)(H,141,174)(H,142,198)(H,143,186)(H,144,183)(H,145,187)(H,146,188)(H,147,192)(H,148,195)(H,149,196)(H,150,197)(H,151,199)(H,152,200)(H,153,175)(H,154,193)(H,155,194)(H,156,184)(H,157,189)(H,158,190)(H,159,185)(H,176,177)(H,178,179)(H4,130,131,132)/t59-,60-,61-,62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,95+,96+,97+,98+,99+,100+,101+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:56]([CH3:2])[CH2:38][C@H:73]1[C:123](=[O:201])[N:161]2[CH2:35][CH2:20][CH2:29][C@H:84]2[C:115]([OH:193])=[N:154][C@@H:95]([CH:57]([CH3:3])[CH3:4])[C:117]([OH:195])=[N:148][C@H:76]2[CH2:50][S:205][S:206][CH2:51][C@H:77]3[C:111]([OH:189])=[N:157][C@@H:100]([C@@H:62]([CH3:10])[OH:167])[C:122]([OH:200])=[N:152][C@H:80]4[CH2:54][S:209][S:207][CH2:52][C@@H:78]([C:108]([OH:186])=[N:143][C@@H:70]([CH2:39][C:64]5=[CH:22][CH:13]=[CH:12][CH:14]=[CH:23]5)[C:102]([OH:180])=[N:135][CH2:45][C:88]([OH:171])=[N:134][CH2:46][C:92]([OH:175])=[N:153][C@@H:97]([C@@H:59]([CH3:7])[OH:164])[C:119]([OH:197])=[N:150][C@@H:79]([CH2:53][S:208][S:210][CH2:55][C@@H:81]([C:112]([OH:190])=[N:158][C@@H:98]([C@@H:60]([CH3:8])[OH:165])[C:120]([OH:198])=[N:142][C@@H:68]([CH2:26][CH2:17][CH2:33][NH:132][C:127](=[NH:130])[NH2:131])[C:105]([OH:183])=[N:144][C@@H:71]([CH2:41][C:86](=[NH:128])[OH:169])[C:103]([OH:181])=[N:136][CH2:48][C:90]([OH:173])=[N:140]1)[N:149]=[C:118]([OH:196])[C@H:96]([CH:58]([CH3:5])[CH3:6])[N:155]=[C:116]([OH:194])[C@@H:85]1[CH2:30][CH2:21][CH2:36][N:162]1[C:124](=[O:202])[C@H:74]([CH2:40][C:65]1=[CH:44][NH:133][C:67]5=[CH:25][CH:16]=[CH:15][CH:24]=[C:66]15)[N:147]=[C:114]([OH:192])[C@@H:83]1[CH2:28][CH2:19][CH2:34][N:160]1[C:125](=[O:203])[C@H:75]([CH2:43][C:94](=[O:178])[OH:179])[N:146]=[C:110]4[OH:188])[C:109]([OH:187])=[N:145][C@@H:72]([CH2:42][C:87](=[NH:129])[OH:170])[C:107]([OH:185])=[N:159][C@@H:101]([C@@H:63]([CH3:11])[OH:168])[C:126](=[O:204])[N:163]1[CH2:37][CH2:18][CH2:27][C@H:82]1[C:113]([OH:191])=[N:138][CH2:49][C:91]([OH:174])=[N:141]3)[N:151]=[C:121]([OH:199])[C@H:99]([C@@H:61]([CH3:9])[OH:166])[N:156]=[C:106]([OH:184])[C@H:69]([CH2:31][CH2:32][C:93](=[O:176])[OH:177])[N:139]=[C:89]([OH:172])[CH2:47][N:137]=[C:104]2[OH:182] |
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