| Properties | Image |
|---|
| MNX_ID | MNXM1132224 |
 |
| reference | metacycM:CPD-22805 |
| formula | C118H156N48O45S4 |
| global charge | 0 |
| mol weight | 3095.105 |
| InChIKey | HZJGNLNFVMFMSV-SEOXQHOUSA-N |
| InChI | InChI=1S/C118H156N48O45S4/c1-7-53(5)99(165-92(191)35-147-112(203)98(122)52(3)4)113(204)148-31-86(185)132-22-79(178)130-20-77(176)128-18-75(174)126-16-73(172)125-17-74(173)127-19-76(175)129-21-78(177)131-23-80(179)136-38-95-157-66(46-210-95)116-164-68(49-215-116)108(199)145-28-85(184)134-32-89(188)152-57(9-10-70(119)169)101(192)140-26-83(182)133-24-81(180)139-39-96-158-67(48-212-96)107(198)144-25-82(181)124-15-56-47-214-117(151-56)114(205)162-62(42-168)111(202)161-60(13-72(121)171)103(194)149-40-97-159-69(50-213-97)115-163-65(45-211-115)106(197)143-27-84(183)135-33-90(189)153-59(12-71(120)170)102(193)141-29-87(186)137-36-93-155-63(43-208-93)104(195)142-30-88(187)138-37-94-156-64(44-209-94)105(196)146-34-91(190)154-61(41-167)110(201)160-58(11-55-14-123-51-150-55)109(200)166-100(118(206)207)54(6)8-2/h14,43-54,57-62,98-100,167-168H,7-13,15-42,122H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,123,150)(H,124,181)(H,125,172)(H,126,174)(H,127,173)(H,128,176)(H,129,175)(H,130,178)(H,131,177)(H,132,185)(H,133,182)(H,134,184)(H,135,183)(H,136,179)(H,137,186)(H,138,187)(H,139,180)(H,140,192)(H,141,193)(H,142,195)(H,143,197)(H,144,198)(H,145,199)(H,146,196)(H,147,203)(H,148,204)(H,149,194)(H,152,188)(H,153,189)(H,154,190)(H,160,201)(H,161,202)(H,162,205)(H,165,191)(H,166,200)(H,206,207)/t53-,54-,57-,58+,59-,60-,61-,62-,98-,99-,100+/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])C(C)C)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=NC(C2=NC(C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)NCC3=NC(C(=O)NCC(=O)NCC4=CSC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC5=NC(C6=NC(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC7=NC(C(=O)NCC(=O)NCC8=NC(C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CC9=CNC=N9)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC)=CO8)=CO7)=CO6)=CS5)=N4)=CS3)=CS2)=CO1 |
MNX internals
| InChI (mnx) | InChI=1/C118H156N48O45S4/c1-7-53(5)99(165-92(191)35-147-112(203)98(122)52(3)4)113(204)148-31-86(185)132-22-79(178)130-20-77(176)128-18-75(174)126-16-73(172)125-17-74(173)127-19-76(175)129-21-78(177)131-23-80(179)136-38-95-157-66(46-210-95)116-164-68(49-215-116)108(199)145-28-85(184)134-32-89(188)152-57(9-10-70(119)169)101(192)140-26-83(182)133-24-81(180)139-39-96-158-67(48-212-96)107(198)144-25-82(181)124-15-56-47-214-117(151-56)114(205)162-62(42-168)111(202)161-60(13-72(121)171)103(194)149-40-97-159-69(50-213-97)115-163-65(45-211-115)106(197)143-27-84(183)135-33-90(189)153-59(12-71(120)170)102(193)141-29-87(186)137-36-93-155-63(43-208-93)104(195)142-30-88(187)138-37-94-156-64(44-209-94)105(196)146-34-91(190)154-61(41-167)110(201)160-58(11-55-14-123-51-150-55)109(200)166-100(118(206)207)54(6)8-2/h14,43-54,57-62,98-100,167-168H,7-13,15-42,122H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,123,150)(H,124,181)(H,125,172)(H,126,174)(H,127,173)(H,128,176)(H,129,175)(H,130,178)(H,131,177)(H,132,185)(H,133,182)(H,134,184)(H,135,183)(H,136,179)(H,137,186)(H,138,187)(H,139,180)(H,140,192)(H,141,193)(H,142,195)(H,143,197)(H,144,198)(H,145,199)(H,146,196)(H,147,203)(H,148,204)(H,149,194)(H,152,188)(H,153,189)(H,154,190)(H,160,201)(H,161,202)(H,162,205)(H,165,191)(H,166,200)(H,206,207)/t53-,54-,57-,58+,59-,60-,61-,62-,98-,99-,100+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][C@H:53]([CH3:5])[C@@H:99]([C:113](=[N:148][CH2:31][C:86](=[N:132][CH2:22][C:79](=[N:130][CH2:20][C:77](=[N:128][CH2:18][C:75](=[N:126][CH2:16][C:73](=[N:125][CH2:17][C:74](=[N:127][CH2:19][C:76](=[N:129][CH2:21][C:78](=[N:131][CH2:23][C:80](=[N:136][CH2:38][C:95]1=[N:157][C:66]([C:116]2=[N:164][C:68]([C:108](=[N:145][CH2:28][C:85](=[N:134][CH2:32][C:89](=[N:152][C@@H:57]([CH2:9][CH2:10][C:70](=[NH:119])[OH:169])[C:101](=[N:140][CH2:26][C:83](=[N:133][CH2:24][C:81](=[N:139][CH2:39][C:96]3=[N:158][C:67]([C:107](=[N:144][CH2:25][C:82](=[N:124][CH2:15][C:56]4=[CH:47][S:214][C:117]([C:114]([NH:162][C@@H:62]([CH2:42][OH:168])[C:111](=[N:161][C@@H:60]([CH2:13][C:72](=[NH:121])[OH:171])[C:103](=[N:149][CH2:40][C:97]5=[N:159][C:69]([C:115]6=[N:163][C:65]([C:106](=[N:143][CH2:27][C:84](=[N:135][CH2:33][C:90](=[N:153][C@@H:59]([CH2:12][C:71](=[NH:120])[OH:170])[C:102](=[N:141][CH2:29][C:87](=[N:137][CH2:36][C:93]7=[N:155][C:63]([C:104](=[N:142][CH2:30][C:88](=[N:138][CH2:37][C:94]8=[N:156][C:64]([C:105](=[N:146][CH2:34][C:91](=[N:154][C@@H:61]([CH2:41][OH:167])[C:110](=[N:160][C@H:58]([CH2:11][C:55]9=[CH:14][N:123]=[CH:51][NH:150]9)[C:109](=[N:166][C@H:100]([C@@H:54]([CH3:6])[CH2:8][CH3:2])[C:118](=[O:206])[OH:207])[OH:200])[OH:201])[OH:190])[OH:196])=[CH:44][O:209]8)[OH:187])[OH:195])=[CH:43][O:208]7)[OH:186])[OH:193])[OH:189])[OH:183])[OH:197])=[CH:45][O:211]6)=[CH:50][S:213]5)[OH:194])[OH:202])=[O:205])=[N:151]4)[OH:181])[OH:198])=[CH:48][S:212]3)[OH:180])[OH:182])[OH:192])[OH:188])[OH:184])[OH:199])=[CH:49][S:215]2)=[CH:46][O:210]1)[OH:179])[OH:177])[OH:175])[OH:173])[OH:172])[OH:174])[OH:176])[OH:178])[OH:185])[OH:204])[N:165]=[C:92]([CH2:35][N:147]=[C:112]([C@H:98]([CH:52]([CH3:3])[CH3:4])[NH2:122])[OH:203])[OH:191] |
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