| Properties | Image |
|---|
| MNX_ID | MNXM8246 |
 |
| reference | metacycM:ACTINOMYCINIC-MONOLACTONE |
| formula | C62H87N12O17 |
| global charge | -1 |
| mol weight | 1272.445 |
| InChIKey | RWUXYUFLKBITPJ-SRJGHJCNSA-M |
| InChI | InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/p-1/t33?,34-,36+,37+,42-,43-,44-,45+,48+,49+/m1/s1 |
| SMILES | CC1=CC=C(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)C2=C1OC1=C(C)C(=O)C(N)=C(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@H](C(=O)[O-])C(C)C)C(C)C)C(C)O)C1=N2 |
MNX internals
| InChI (mnx) | InChI=1/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/t33?,34-,36+,37+,42-,43-,44-,45+,48+,49+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:27]([CH3:2])[C@H:42]([C:59]([N:73]1[CH2:23][CH2:17][CH2:19][C@H:36]1[C:57]([N:69]([CH3:13])[CH2:25][C:38]([N:71]([CH3:15])[C@@H:48]([CH:29]([CH3:5])[CH3:6])[C:61](=[O:87])[OH:88])=[O:76])=[O:83])=[O:85])[N:65]=[C:55]([C@@H:44]([CH:33]([CH3:11])[OH:75])[N:67]=[C:54]([C:40]1=[C:41]([NH2:63])[C:50](=[O:78])[C:32]([CH3:10])=[C:52]2[C:47]1=[N:64][C:46]1=[C:35]([C:53](=[N:68][C@H:45]3[C@@H:34]([CH3:12])[O:90][C:62](=[O:89])[C@H:49]([CH:30]([CH3:7])[CH3:8])[N:72]([CH3:16])[C:39](=[O:77])[CH2:26][N:70]([CH3:14])[C:58](=[O:84])[C@@H:37]4[CH2:20][CH2:18][CH2:24][N:74]4[C:60](=[O:86])[C@@H:43]([CH:28]([CH3:3])[CH3:4])[N:66]=[C:56]3[OH:82])[OH:79])[CH:22]=[CH:21][C:31]([CH3:9])=[C:51]1[O:91]2)[OH:80])[OH:81] |
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