| Properties | Image |
|---|
| MNX_ID | MNXM151280 |
 |
| reference | chebi:74962 |
| formula | C96H124N33O60P9 |
| global charge | 0 |
| mol weight | 2978.985 |
| InChIKey | WDDNZCXLYHFVHH-UQCZOOBMSA-N |
| InChI | InChI=1S/C96H124N33O60P9/c1-39-22-124(94(141)117-83(39)132)71-17-47(57(176-71)30-163-191(146,147)181-43-13-67(171-52(43)25-130)120-8-4-62(97)109-90(120)137)187-197(158,159)170-34-61-51(21-75(180-61)129-38-108-78-82(129)114-89(103)116-87(78)136)189-198(160,161)166-29-56-44(14-68(175-56)121-9-5-63(98)110-91(121)138)182-192(148,149)164-27-54-45(15-69(173-54)122-10-6-64(99)111-92(122)139)183-193(150,151)167-31-58-49(19-73(177-58)126-24-41(3)85(134)119-96(126)143)186-196(156,157)168-32-59-48(18-72(178-59)125-23-40(2)84(133)118-95(125)142)185-195(154,155)165-28-55-46(16-70(174-55)123-11-7-65(100)112-93(123)140)184-194(152,153)169-33-60-50(20-74(179-60)127-36-106-76-79(101)104-35-105-80(76)127)188-190(144,145)162-26-53-42(131)12-66(172-53)128-37-107-77-81(128)113-88(102)115-86(77)135/h4-11,22-24,35-38,42-61,66-75,130-131H,12-21,25-34H2,1-3H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,109,137)(H2,98,110,138)(H2,99,111,139)(H2,100,112,140)(H2,101,104,105)(H,117,132,141)(H,118,133,142)(H,119,134,143)(H3,102,113,115,135)(H3,103,114,116,136)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1 |
| SMILES | CC1=CN([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](N4C=C(C)C(=O)NC4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=CC(N)=NC4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C4N=C(N)NC5=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](N4C=CC(N)=NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](N4C=CC(N)=NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](N4C=NC5=C4N=C(N)NC5=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](N4C=C(C)C(=O)NC4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](N4C=CC(N)=NC4=O)O[C@@H]3CO)O2)C(=O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C96H124N33O60P9/c1-39-22-124(94(141)117-83(39)132)71-17-47(57(176-71)30-163-191(146,147)181-43-13-67(171-52(43)25-130)120-8-4-62(97)109-90(120)137)187-197(158,159)170-34-61-51(21-75(180-61)129-38-108-78-82(129)114-89(103)116-87(78)136)189-198(160,161)166-29-56-44(14-68(175-56)121-9-5-63(98)110-91(121)138)182-192(148,149)164-27-54-45(15-69(173-54)122-10-6-64(99)111-92(122)139)183-193(150,151)167-31-58-49(19-73(177-58)126-24-41(3)85(134)119-96(126)143)186-196(156,157)168-32-59-48(18-72(178-59)125-23-40(2)84(133)118-95(125)142)185-195(154,155)165-28-55-46(16-70(174-55)123-11-7-65(100)112-93(123)140)184-194(152,153)169-33-60-50(20-74(179-60)127-36-106-76-79(101)104-35-105-80(76)127)188-190(144,145)162-26-53-42(131)12-66(172-53)128-37-107-77-81(128)113-88(102)115-86(77)135/h4-11,22-24,35-38,42-61,66-75,130-131H,12-21,25-34H2,1-3H3,(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,97,109,137)(H2,98,110,138)(H2,99,111,139)(H2,100,112,140)(H2,101,104,105)(H,117,132,141)(H,118,133,142)(H,119,134,143)(H3,102,113,115,135)(H3,103,114,116,136)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:39]1=[CH:22][N:124]([C@H:71]2[CH2:17][C@H:47]([O:187][P:197]([OH:158])(=[O:159])[O:170][CH2:34][C@@H:61]3[C@@H:51]([O:189][P:198]([OH:160])(=[O:161])[O:166][CH2:29][C@@H:56]4[C@@H:44]([O:182][P:192]([OH:148])(=[O:149])[O:164][CH2:27][C@@H:54]5[C@@H:45]([O:183][P:193]([OH:150])(=[O:151])[O:167][CH2:31][C@@H:58]6[C@@H:49]([O:186][P:196]([OH:156])(=[O:157])[O:168][CH2:32][C@@H:59]7[C@@H:48]([O:185][P:195]([OH:154])(=[O:155])[O:165][CH2:28][C@@H:55]8[C@@H:46]([O:184][P:194]([OH:152])(=[O:153])[O:169][CH2:33][C@@H:60]9[C@@H:50]([O:188][P:190]([OH:144])(=[O:145])[O:162][CH2:26][C@@H:53]%10[C@@H:42]([OH:131])[CH2:12][C@H:66]([N:128]%11[CH:37]=[N:107][C:77]%12=[C:81]%11[NH:113][C:88](=[NH:102])[N:115]=[C:86]%12[OH:135])[O:172]%10)[CH2:20][C@H:74]([N:127]%10[CH:36]=[N:106][C:76]%11=[C:79]([NH2:101])[N:104]=[CH:35][N:105]=[C:80]%11%10)[O:179]9)[CH2:16][C@H:70]([N:123]9[CH:11]=[CH:7][C:65](=[NH:100])[N:112]=[C:93]9[OH:140])[O:174]8)[CH2:18][C@H:72]([N:125]8[CH:23]=[C:40]([CH3:2])[C:84]([OH:133])=[N:118][C:95]8=[O:142])[O:178]7)[CH2:19][C@H:73]([N:126]7[CH:24]=[C:41]([CH3:3])[C:85]([OH:134])=[N:119][C:96]7=[O:143])[O:177]6)[CH2:15][C@H:69]([N:122]6[CH:10]=[CH:6][C:64](=[NH:99])[N:111]=[C:92]6[OH:139])[O:173]5)[CH2:14][C@H:68]([N:121]5[CH:9]=[CH:5][C:63](=[NH:98])[N:110]=[C:91]5[OH:138])[O:175]4)[CH2:21][C@H:75]([N:129]4[CH:38]=[N:108][C:78]5=[C:82]4[NH:114][C:89](=[NH:103])[N:116]=[C:87]5[OH:136])[O:180]3)[C@@H:57]([CH2:30][O:163][P:191]([OH:146])(=[O:147])[O:181][C@H:43]3[CH2:13][C@H:67]([N:120]4[CH:8]=[CH:4][C:62](=[NH:97])[N:109]=[C:90]4[OH:137])[O:171][C@@H:52]3[CH2:25][OH:130])[O:176]2)[C:94](=[O:141])[N:117]=[C:83]1[OH:132] |
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