| Properties | Image |
|---|
| MNX_ID | MNXM10535 |
 |
| reference | metacycM:CPD-12310 |
| formula | C141H232N22O47P2 |
| global charge | -2 |
| mol weight | 3049.462 |
| InChIKey | WOZKDGPDKRODSE-JLBKNMFSSA-L |
| InChI | InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)153-91(18)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)137(193)194)135(190)155-89(16)129(184)151-87(14)125(145)180)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)152-90(17)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)136(191)192)134(189)154-88(15)128(183)150-86(13)124(144)179/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/p-2/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90+,91?,92-,93-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,138+,139+,140+,141-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)C(N)=O)[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)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](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](CCCCNC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)N[C@H](C)C(N)=O)C(N)=O)[C@H]2NC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)153-91(18)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)137(193)194)135(190)155-89(16)129(184)151-87(14)125(145)180)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)152-90(17)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)136(191)192)134(189)154-88(15)128(183)150-86(13)124(144)179/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90+,91?,92-,93-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,138+,139+,140+,141-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:75]([CH3:2])=[CH:39][CH2:29][CH2:40]/[C:76]([CH3:3])=[CH:41]/[CH2:30][CH2:42]/[C:77]([CH3:4])=[CH:43]/[CH2:31][CH2:44]/[C:78]([CH3:5])=[CH:45]\[CH2:32][CH2:46]/[C:79]([CH3:6])=[CH:47]\[CH2:33][CH2:48]/[C:80]([CH3:7])=[CH:49]\[CH2:34][CH2:50]/[C:81]([CH3:8])=[CH:51]\[CH2:35][CH2:52]/[C:82]([CH3:9])=[CH:53]\[CH2:36][CH2:54]/[C:83]([CH3:10])=[CH:55]\[CH2:37][CH2:56]/[C:84]([CH3:11])=[CH:57]\[CH2:38][CH2:58]/[C:85]([CH3:12])=[CH:65]\[CH2:68][O:199][P:211]([OH:195])(=[O:196])[O:210][P:212]([OH:197])(=[O:198])[O:209][C@@H:141]1[C@H:115]([N:159]=[C:97]([CH3:24])[OH:171])[C@@H:123]([O:201][C@H:93]([CH3:20])[C:133](=[N:153][CH:91]([CH3:18])[C:131](=[N:163][C@H:101]([CH2:62][CH2:64][C:109](=[N:161][C@@H:103]([CH2:60][CH2:26][CH2:28][CH2:67][N:149]=[C:111]([CH2:70][C@H:99]([C:137](=[O:193])[OH:194])[NH2:143])[OH:175])[C:135](=[N:155][C@H:89]([CH3:16])[C:129](=[N:151][C@H:87]([CH3:14])[C:125](=[NH:145])[OH:180])[OH:184])[OH:190])[OH:173])[C:127](=[NH:147])[OH:182])[OH:186])[OH:188])[C@H:121]([O:208][C@H:139]2[C@H:113]([N:157]=[C:95]([CH3:22])[OH:169])[C@@H:118]([OH:178])[C@H:119]([O:206][C@H:140]3[C@H:114]([N:158]=[C:96]([CH3:23])[OH:170])[C@@H:122]([O:200][C@H:92]([CH3:19])[C:132](=[N:152][C@@H:90]([CH3:17])[C:130](=[N:162][C@H:100]([CH2:61][CH2:63][C:108](=[N:160][C@@H:102]([CH2:59][CH2:25][CH2:27][CH2:66][N:148]=[C:110]([CH2:69][C@H:98]([C:136](=[O:191])[OH:192])[NH2:142])[OH:174])[C:134](=[N:154][C@H:88]([CH3:15])[C:128](=[N:150][C@H:86]([CH3:13])[C:124](=[NH:144])[OH:179])[OH:183])[OH:189])[OH:172])[C:126](=[NH:146])[OH:181])[OH:185])[OH:187])[C@H:120]([O:207][C@H:138]4[C@H:112]([N:156]=[C:94]([CH3:21])[OH:168])[C@@H:117]([OH:177])[C@H:116]([OH:176])[C@@H:104]([CH2:71][OH:164])[O:202]4)[C@@H:106]([CH2:73][OH:166])[O:204]3)[C@@H:105]([CH2:72][OH:165])[O:203]2)[C@@H:107]([CH2:74][OH:167])[O:205]1 |
|