| Properties | Image |
|---|
| MNX_ID | MNXM740230 |
 |
| reference | metacycM:CPD0-2213 |
| formula | C120H186N24O63 |
| global charge | -6 |
| mol weight | 2972.913 |
| InChIKey | AHLCCNPHADCHCC-QNKXSTNOSA-H |
| InChI | InChI=1S/C120H192N24O63/c1-40(94(163)130-46(7)106(175)176)127-103(172)61(25-19-22-58(121)109(181)182)139-73(156)31-28-64(112(187)188)142-97(166)43(4)124-100(169)49(10)194-91-79(136-55(16)153)115-193-39-72(202-115)90(91)207-118-78(135-54(15)152)85(162)87(69(36-147)199-118)204-120-81(138-57(18)155)93(196-51(12)102(171)126-45(6)99(168)144-66(114(191)192)30-33-75(158)141-63(27-21-24-60(123)111(185)186)105(174)129-42(3)96(165)132-48(9)108(179)180)89(71(38-149)201-120)206-117-77(134-53(14)151)84(161)86(68(35-146)198-117)203-119-80(137-56(17)154)92(88(70(37-148)200-119)205-116-76(133-52(13)150)83(160)82(159)67(34-145)197-116)195-50(11)101(170)125-44(5)98(167)143-65(113(189)190)29-32-74(157)140-62(26-20-23-59(122)110(183)184)104(173)128-41(2)95(164)131-47(8)107(177)178/h40-51,58-72,76-93,115-120,145-149,159-162H,19-39,121-123H2,1-18H3,(H,124,169)(H,125,170)(H,126,171)(H,127,172)(H,128,173)(H,129,174)(H,130,163)(H,131,164)(H,132,165)(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)(H,140,157)(H,141,158)(H,142,166)(H,143,167)(H,144,168)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/p-6/t40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,115?,116+,117+,118+,119+,120+/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]2C3COC(O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C120H192N24O63/c1-40(94(163)130-46(7)106(175)176)127-103(172)61(25-19-22-58(121)109(181)182)139-73(156)31-28-64(112(187)188)142-97(166)43(4)124-100(169)49(10)194-91-79(136-55(16)153)115-193-39-72(202-115)90(91)207-118-78(135-54(15)152)85(162)87(69(36-147)199-118)204-120-81(138-57(18)155)93(196-51(12)102(171)126-45(6)99(168)144-66(114(191)192)30-33-75(158)141-63(27-21-24-60(123)111(185)186)105(174)129-42(3)96(165)132-48(9)108(179)180)89(71(38-149)201-120)206-117-77(134-53(14)151)84(161)86(68(35-146)198-117)203-119-80(137-56(17)154)92(88(70(37-148)200-119)205-116-76(133-52(13)150)83(160)82(159)67(34-145)197-116)195-50(11)101(170)125-44(5)98(167)143-65(113(189)190)29-32-74(157)140-62(26-20-23-59(122)110(183)184)104(173)128-41(2)95(164)131-47(8)107(177)178/h40-51,58-72,76-93,115-120,145-149,159-162H,19-39,121-123H2,1-18H3,(H,124,169)(H,125,170)(H,126,171)(H,127,172)(H,128,173)(H,129,174)(H,130,163)(H,131,164)(H,132,165)(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)(H,140,157)(H,141,158)(H,142,166)(H,143,167)(H,144,168)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/t40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,115?,116+,117+,118+,119+,120+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:40]([C:94](=[N:130][C@H:46]([CH3:7])[C:106](=[O:175])[OH:176])[OH:163])[N:127]=[C:103]([C@H:61]([CH2:25][CH2:19][CH2:22][C@H:58]([C:109](=[O:181])[OH:182])[NH2:121])[N:139]=[C:73]([CH2:31][CH2:28][C@H:64]([C:112](=[O:187])[OH:188])[N:142]=[C:97]([C@H:43]([CH3:4])[N:124]=[C:100]([C@@H:49]([CH3:10])[O:194][C@@H:91]1[C@@H:79]([N:136]=[C:55]([CH3:16])[OH:153])[CH:115]2[O:193][CH2:39][CH:72]([C@H:90]1[O:207][C@H:118]1[C@H:78]([N:135]=[C:54]([CH3:15])[OH:152])[C@@H:85]([OH:162])[C@H:87]([O:204][C@H:120]3[C@H:81]([N:138]=[C:57]([CH3:18])[OH:155])[C@@H:93]([O:196][C@H:51]([CH3:12])[C:102](=[N:126][C@@H:45]([CH3:6])[C:99](=[N:144][C@H:66]([CH2:30][CH2:33][C:75](=[N:141][C@@H:63]([CH2:27][CH2:21][CH2:24][C@H:60]([C:111](=[O:185])[OH:186])[NH2:123])[C:105](=[N:129][C@H:42]([CH3:3])[C:96](=[N:132][C@H:48]([CH3:9])[C:108](=[O:179])[OH:180])[OH:165])[OH:174])[OH:158])[C:114](=[O:191])[OH:192])[OH:168])[OH:171])[C@H:89]([O:206][C@H:117]4[C@H:77]([N:134]=[C:53]([CH3:14])[OH:151])[C@@H:84]([OH:161])[C@H:86]([O:203][C@H:119]5[C@H:80]([N:137]=[C:56]([CH3:17])[OH:154])[C@@H:92]([O:195][C@H:50]([CH3:11])[C:101](=[N:125][C@@H:44]([CH3:5])[C:98](=[N:143][C@H:65]([CH2:29][CH2:32][C:74](=[N:140][C@@H:62]([CH2:26][CH2:20][CH2:23][C@H:59]([C:110](=[O:183])[OH:184])[NH2:122])[C:104](=[N:128][C@H:41]([CH3:2])[C:95](=[N:131][C@H:47]([CH3:8])[C:107](=[O:177])[OH:178])[OH:164])[OH:173])[OH:157])[C:113](=[O:189])[OH:190])[OH:167])[OH:170])[C@H:88]([O:205][C@H:116]6[C@H:76]([N:133]=[C:52]([CH3:13])[OH:150])[C@@H:83]([OH:160])[C@H:82]([OH:159])[C@@H:67]([CH2:34][OH:145])[O:197]6)[C@@H:70]([CH2:37][OH:148])[O:200]5)[C@@H:68]([CH2:35][OH:146])[O:198]4)[C@@H:71]([CH2:38][OH:149])[O:201]3)[C@@H:69]([CH2:36][OH:147])[O:199]1)[O:202]2)[OH:169])[OH:166])[OH:156])[OH:172] |
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