| Properties | Image |
|---|
| MNX_ID | MNXM160712 |
 |
| reference | chebi:84736 |
| formula | C145H227N45O49S2 |
| global charge | 0 |
| mol weight | 3448.811 |
| InChIKey | DEEQGMWKOXTPGI-LTFYOVSCSA-N |
| InChI | InChI=1S/C145H227N45O49S2/c1-8-71(6)114(139(236)174-78(17-9-10-47-146)117(214)166-82(33-40-105(149)197)122(219)172-88(46-54-241-7)126(223)176-90(56-70(4)5)128(225)178-92(59-74-63-159-68-163-74)130(227)170-83(34-41-106(150)198)121(218)169-87(38-45-110(204)205)125(222)186-100(67-240)142(239)190-53-16-21-101(190)136(233)173-81(20-13-50-162-145(157)158)120(217)175-89(115(152)212)55-69(2)3)187-127(224)84(35-42-107(151)199)167-118(215)79(18-11-48-160-143(153)154)164-131(228)93(60-111(206)207)179-124(221)86(37-44-109(202)203)171-132(229)94(61-112(208)209)180-134(231)97(64-191)183-129(226)91(57-72-24-28-75(194)29-25-72)177-123(220)85(36-43-108(200)201)168-119(216)80(19-12-49-161-144(155)156)165-133(230)95(62-113(210)211)181-137(234)102-22-14-51-188(102)140(237)96(58-73-26-30-76(195)31-27-73)182-135(232)98(65-192)184-138(235)103-23-15-52-189(103)141(238)99(66-193)185-116(213)77(147)32-39-104(148)196/h24-31,63,68-71,77-103,114,191-195,240H,8-23,32-62,64-67,146-147H2,1-7H3,(H2,148,196)(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,212)(H,159,163)(H,164,228)(H,165,230)(H,166,214)(H,167,215)(H,168,216)(H,169,218)(H,170,227)(H,171,229)(H,172,219)(H,173,233)(H,174,236)(H,175,217)(H,176,223)(H,177,220)(H,178,225)(H,179,221)(H,180,231)(H,181,234)(H,182,232)(H,183,226)(H,184,235)(H,185,213)(H,186,222)(H,187,224)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t71?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,114-/m0/s1 |
| SMILES | CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O |
MNX internals
| InChI (mnx) | InChI=1/C145H227N45O49S2/c1-8-71(6)114(139(236)174-78(17-9-10-47-146)117(214)166-82(33-40-105(149)197)122(219)172-88(46-54-241-7)126(223)176-90(56-70(4)5)128(225)178-92(59-74-63-159-68-163-74)130(227)170-83(34-41-106(150)198)121(218)169-87(38-45-110(204)205)125(222)186-100(67-240)142(239)190-53-16-21-101(190)136(233)173-81(20-13-50-162-145(157)158)120(217)175-89(115(152)212)55-69(2)3)187-127(224)84(35-42-107(151)199)167-118(215)79(18-11-48-160-143(153)154)164-131(228)93(60-111(206)207)179-124(221)86(37-44-109(202)203)171-132(229)94(61-112(208)209)180-134(231)97(64-191)183-129(226)91(57-72-24-28-75(194)29-25-72)177-123(220)85(36-43-108(200)201)168-119(216)80(19-12-49-161-144(155)156)165-133(230)95(62-113(210)211)181-137(234)102-22-14-51-188(102)140(237)96(58-73-26-30-76(195)31-27-73)182-135(232)98(65-192)184-138(235)103-23-15-52-189(103)141(238)99(66-193)185-116(213)77(147)32-39-104(148)196/h24-31,63,68-71,77-103,114,191-195,240H,8-23,32-62,64-67,146-147H2,1-7H3,(H2,148,196)(H2,149,197)(H2,150,198)(H2,151,199)(H2,152,212)(H,159,163)(H,164,228)(H,165,230)(H,166,214)(H,167,215)(H,168,216)(H,169,218)(H,170,227)(H,171,229)(H,172,219)(H,173,233)(H,174,236)(H,175,217)(H,176,223)(H,177,220)(H,178,225)(H,179,221)(H,180,231)(H,181,234)(H,182,232)(H,183,226)(H,184,235)(H,185,213)(H,186,222)(H,187,224)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t71?,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,114-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH:71]([CH3:6])[C@@H:114]([C:139](=[N:174][C@@H:78]([CH2:17][CH2:9][CH2:10][CH2:47][NH2:146])[C:117](=[N:166][C@@H:82]([CH2:33][CH2:40][C:105](=[NH:149])[OH:197])[C:122](=[N:172][C@@H:88]([CH2:46][CH2:54][S:241][CH3:7])[C:126](=[N:176][C@@H:90]([CH2:56][CH:70]([CH3:4])[CH3:5])[C:128](=[N:178][C@@H:92]([CH2:59][C:74]1=[CH:63][N:159]=[CH:68][NH:163]1)[C:130](=[N:170][C@@H:83]([CH2:34][CH2:41][C:106](=[NH:150])[OH:198])[C:121](=[N:169][C@@H:87]([CH2:38][CH2:45][C:110](=[O:204])[OH:205])[C:125](=[N:186][C@@H:100]([CH2:67][SH:240])[C:142]([N:190]1[CH2:53][CH2:16][CH2:21][C@H:101]1[C:136](=[N:173][C@@H:81]([CH2:20][CH2:13][CH2:50][NH:162][C:145](=[NH:157])[NH2:158])[C:120](=[N:175][C@@H:89]([CH2:55][CH:69]([CH3:2])[CH3:3])[C:115](=[NH:152])[OH:212])[OH:217])[OH:233])=[O:239])[OH:222])[OH:218])[OH:227])[OH:225])[OH:223])[OH:219])[OH:214])[OH:236])[N:187]=[C:127]([C@H:84]([CH2:35][CH2:42][C:107](=[NH:151])[OH:199])[N:167]=[C:118]([C@H:79]([CH2:18][CH2:11][CH2:48][NH:160][C:143](=[NH:153])[NH2:154])[N:164]=[C:131]([C@H:93]([CH2:60][C:111](=[O:206])[OH:207])[N:179]=[C:124]([C@H:86]([CH2:37][CH2:44][C:109](=[O:202])[OH:203])[N:171]=[C:132]([C@H:94]([CH2:61][C:112](=[O:208])[OH:209])[N:180]=[C:134]([C@H:97]([CH2:64][OH:191])[N:183]=[C:129]([C@H:91]([CH2:57][C:72]1=[CH:25][CH:29]=[C:75]([OH:194])[CH:28]=[CH:24]1)[N:177]=[C:123]([C@H:85]([CH2:36][CH2:43][C:108](=[O:200])[OH:201])[N:168]=[C:119]([C@H:80]([CH2:19][CH2:12][CH2:49][NH:161][C:144](=[NH:155])[NH2:156])[N:165]=[C:133]([C@H:95]([CH2:62][C:113](=[O:210])[OH:211])[N:181]=[C:137]([C@@H:102]1[CH2:22][CH2:14][CH2:51][N:188]1[C:140]([C@H:96]([CH2:58][C:73]1=[CH:27][CH:31]=[C:76]([OH:195])[CH:30]=[CH:26]1)[N:182]=[C:135]([C@H:98]([CH2:65][OH:192])[N:184]=[C:138]([C@@H:103]1[CH2:23][CH2:15][CH2:52][N:189]1[C:141]([C@H:99]([CH2:66][OH:193])[N:185]=[C:116]([C@H:77]([CH2:32][CH2:39][C:104](=[NH:148])[OH:196])[NH2:147])[OH:213])=[O:238])[OH:235])[OH:232])=[O:237])[OH:234])[OH:230])[OH:216])[OH:220])[OH:226])[OH:231])[OH:229])[OH:221])[OH:228])[OH:215])[OH:224] |
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