| Properties | Image |
|---|
| MNX_ID | MNXM109220 |
 |
| reference | keggD:D02105 |
| formula | C138H214N40O33S |
| global charge | 0 |
| mol weight | 2993.544 |
| InChIKey | XDSGCNRPXJYVQS-QSKWMZMPSA-N |
| InChI | InChI=1S/C136H210N40O31S.C2H4O2/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79;1-2(3)4/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151);1H3,(H,3,4)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+;/m1./s1 |
| SMILES | CC(=O)O.CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C(N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C136H210N40O31S.C2H4O2/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79;1-2(3)4/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151);1H3,(H,3,4)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][CH:75]([CH3:2])[C@@H:109]([C:127](=[N:154][CH2:71][C:106](=[N:156][C@H:88]([CH2:31][CH2:13][CH2:17][CH2:52][NH2:137])[C:114](=[N:158][C@H:89]([CH2:32][CH2:14][CH2:18][CH2:53][NH2:138])[C:115](=[N:159][C@H:91]([CH2:35][CH2:21][CH2:56][NH:149][C:134](=[NH:142])[NH2:143])[C:116](=[N:164][C@H:96]([CH2:37][CH2:23][CH2:58][NH:151][C:136](=[NH:146])[NH2:147])[C:131]([N:175]1[CH2:60][CH2:25][CH2:39][C@H:104]1[C:126](=[N:173][C@@H:111]([CH:77]([CH3:5])[CH3:6])[C:128](=[N:163][C@@H:90]([CH2:33][CH2:15][CH2:19][CH2:54][NH2:139])[C:120](=[N:171][C@@H:110]([CH:76]([CH3:3])[CH3:4])[C:129](=[N:169][C@@H:101]([CH2:65][C:80]1=[CH:44][CH:48]=[C:84]([OH:180])[CH:47]=[CH:43]1)[C:132]([N:176]1[CH2:61][CH2:26][CH2:40][C@H:105]1[C:133](=[O:206])[OH:207])=[O:205])[OH:202])[OH:193])[OH:201])[OH:199])=[O:204])[OH:189])[OH:188])[OH:187])[OH:181])[OH:200])[N:172]=[C:125]([C@@H:103]1[CH2:38][CH2:24][CH2:59][N:174]1[C:130]([C@H:95]([CH2:34][CH2:16][CH2:20][CH2:55][NH2:140])[N:157]=[C:107]([CH2:70][N:153]=[C:113]([C@H:99]([CH2:66][C:81]1=[CH:68][NH:152][C:87]2=[CH:30][CH:12]=[CH:11][CH:29]=[C:85]12)[N:167]=[C:117]([C@H:92]([CH2:36][CH2:22][CH2:57][NH:150][C:135](=[NH:144])[NH2:145])[N:160]=[C:121]([C@H:98]([CH2:63][C:78]1=[CH:27][CH:9]=[CH:8][CH:10]=[CH:28]1)[N:166]=[C:123]([C@H:100]([CH2:67][C:82]1=[CH:69][N:148]=[CH:74][NH:155]1)[N:168]=[C:118]([C@H:93]([CH2:49][CH2:50][C:108](=[O:183])[OH:184])[N:161]=[C:119]([C@H:94]([CH2:51][CH2:62][S:208][CH3:7])[N:162]=[C:124]([C@H:102]([CH2:73][OH:178])[N:170]=[C:122]([C@H:97]([CH2:64][C:79]1=[CH:42][CH:46]=[C:83]([OH:179])[CH:45]=[CH:41]1)[N:165]=[C:112]([CH:86]([CH2:72][OH:177])[NH2:141])[OH:185])[OH:195])[OH:197])[OH:192])[OH:191])[OH:196])[OH:194])[OH:190])[OH:186])[OH:182])=[O:203])[OH:198].[CH3:209][C:210](=[O:211])[OH:212] |
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