| Properties | Image |
|---|
| MNX_ID | MNXM105197 |
 |
| reference | keggD:D09905 |
| formula | C119H185N34O34PS |
| global charge | 0 |
| mol weight | 2699.034 |
| InChIKey | AAYJNPGTWYJOET-HWXGRBDNSA-N |
| InChI | InChI=1S/C117H181N34O32PS.C2H4O2/c1-9-64(5)94(149-97(161)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-133-71)106(170)139-80(44-51-185-8)103(167)148-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-77(25-14-16-45-118)100(164)137-78(28-20-49-130-117(125)126)101(165)147-88(61-183-184(180,181)182)99(163)132-58-90(156)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-76(27-19-48-129-116(123)124)98(162)131-59-91(157)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)96(160)142-84(52-67-22-12-11-13-23-67)107(171)150-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70;1-2(3)4/h11-13,22-23,30-41,57,62-66,75-89,93-95,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,133)(H,131,162)(H,132,163)(H,134,168)(H,135,156)(H,136,157)(H,137,164)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,160)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,165)(H,148,167)(H,149,161)(H,150,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H2,180,181,182);1H3,(H,3,4)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89?,93-,94-,95-;/m0./s1 |
| SMILES | CC(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C117H181N34O32PS.C2H4O2/c1-9-64(5)94(149-97(161)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-133-71)106(170)139-80(44-51-185-8)103(167)148-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-77(25-14-16-45-118)100(164)137-78(28-20-49-130-117(125)126)101(165)147-88(61-183-184(180,181)182)99(163)132-58-90(156)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-76(27-19-48-129-116(123)124)98(162)131-59-91(157)136-82(53-68-30-36-72(153)37-31-68)104(168)134-66(7)96(160)142-84(52-67-22-12-11-13-23-67)107(171)150-95(65(6)10-2)111(175)141-79(42-43-92(158)159)102(166)145-86(114(178)179)55-70-34-40-74(155)41-35-70;1-2(3)4/h11-13,22-23,30-41,57,62-66,75-89,93-95,152-155H,9-10,14-21,24-29,42-56,58-61,118-120H2,1-8H3,(H,127,133)(H,131,162)(H,132,163)(H,134,168)(H,135,156)(H,136,157)(H,137,164)(H,138,172)(H,139,170)(H,140,173)(H,141,175)(H,142,160)(H,143,174)(H,144,176)(H,145,166)(H,146,169)(H,147,165)(H,148,167)(H,149,161)(H,150,171)(H,158,159)(H,178,179)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)(H2,180,181,182);1H3,(H,3,4)/t64-,65-,66-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89?,93-,94-,95-;/m0./s1 |
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| SMILES (mnx) | [CH3:186][C:187](=[O:188])[OH:189].[CH3:1][CH2:9][C@H:64]([CH3:5])[C@@H:94]([C:112](=[N:144][C@@H:85]([CH2:56][C:71]1=[CH:57][N:127]=[CH:62][NH:133]1)[C:106](=[N:139][C@@H:80]([CH2:44][CH2:51][S:185][CH3:8])[C:103](=[N:148][C@@H:93]([CH:63]([CH3:3])[CH3:4])[C:110](=[N:143][C@@H:83]([CH2:54][C:69]1=[CH:33][CH:39]=[C:73]([OH:154])[CH:38]=[CH:32]1)[C:105](=[N:146][C@@H:87]([CH2:60][OH:152])[C:108](=[N:138][C@@H:77]([CH2:25][CH2:14][CH2:16][CH2:45][NH2:118])[C:100](=[N:137][C@@H:78]([CH2:28][CH2:20][CH2:49][NH:130][C:117](=[NH:125])[NH2:126])[C:101](=[N:147][C@@H:88]([CH2:61][O:183][P:184]([OH:180])([OH:181])=[O:182])[C:99](=[N:132][CH2:58][C:90](=[N:135][C@@H:81]([CH2:26][CH2:15][CH2:17][CH2:46][NH2:119])[C:113]([N:151]1[CH2:50][CH2:21][CH2:29][CH:89]1[C:109](=[N:140][C@@H:76]([CH2:27][CH2:19][CH2:48][NH:129][C:116](=[NH:123])[NH2:124])[C:98](=[N:131][CH2:59][C:91](=[N:136][C@@H:82]([CH2:53][C:68]1=[CH:31][CH:37]=[C:72]([OH:153])[CH:36]=[CH:30]1)[C:104](=[N:134][C@@H:66]([CH3:7])[C:96](=[N:142][C@@H:84]([CH2:52][C:67]1=[CH:22][CH:12]=[CH:11][CH:13]=[CH:23]1)[C:107](=[N:150][C@@H:95]([C@@H:65]([CH3:6])[CH2:10][CH3:2])[C:111](=[N:141][C@@H:79]([CH2:42][CH2:43][C:92](=[O:158])[OH:159])[C:102](=[N:145][C@@H:86]([CH2:55][C:70]1=[CH:35][CH:41]=[C:74]([OH:155])[CH:40]=[CH:34]1)[C:114](=[O:178])[OH:179])[OH:166])[OH:175])[OH:171])[OH:160])[OH:168])[OH:157])[OH:162])[OH:173])=[O:177])[OH:156])[OH:163])[OH:165])[OH:164])[OH:172])[OH:169])[OH:174])[OH:167])[OH:170])[OH:176])[N:149]=[C:97]([C@H:75]([CH2:24][CH2:18][CH2:47][NH:128][C:115](=[NH:121])[NH2:122])[NH2:120])[OH:161] |
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