| Properties | Image |
|---|
| MNX_ID | MNXM12372 |
 |
| reference | metacycM:CPD-12305 |
| formula | C91H150N8O24P2 |
| global charge | -2 |
| mol weight | 1802.181 |
| InChIKey | JJUKOFTUAPCZJL-DLESYFLSSA-L |
| InChI | InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-2/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74+,75-,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[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]1O |
MNX internals
| InChI (mnx) | InChI=1/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74+,75-,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:58]([CH3:2])=[CH:30][CH2:20][CH2:31]/[C:59]([CH3:3])=[CH:32]/[CH2:21][CH2:33]/[C:60]([CH3:4])=[CH:34]/[CH2:22][CH2:35]/[C:61]([CH3:5])=[CH:36]\[CH2:23][CH2:37]/[C:62]([CH3:6])=[CH:38]\[CH2:24][CH2:39]/[C:63]([CH3:7])=[CH:40]\[CH2:25][CH2:41]/[C:64]([CH3:8])=[CH:42]\[CH2:26][CH2:43]/[C:65]([CH3:9])=[CH:44]\[CH2:27][CH2:45]/[C:66]([CH3:10])=[CH:46]\[CH2:28][CH2:47]/[C:67]([CH3:11])=[CH:48]\[CH2:29][CH2:49]/[C:68]([CH3:12])=[CH:53]\[CH2:55][O:117][P:124]([OH:113])(=[O:114])[O:123][P:125]([OH:115])(=[O:116])[O:122][C@@H:91]1[C@H:80]([N:97]=[C:73]([CH3:17])[OH:103])[C@@H:84]([O:118][C@H:71]([CH3:15])[C:87](=[N:94][C@@H:69]([CH3:13])[C:86](=[N:99][C@H:74]([CH2:51][CH2:52][C:78](=[N:98][C@@H:75]([CH2:50][CH2:18][CH2:19][CH2:54][NH2:92])[C:88](=[N:95][C@H:70]([CH3:14])[C:89](=[O:111])[OH:112])[OH:110])[OH:104])[C:85](=[NH:93])[OH:107])[OH:108])[OH:109])[C@H:83]([O:121][C@H:90]2[C@H:79]([N:96]=[C:72]([CH3:16])[OH:102])[C@@H:82]([OH:106])[C@H:81]([OH:105])[C@@H:76]([CH2:56][OH:100])[O:119]2)[C@@H:77]([CH2:57][OH:101])[O:120]1 |
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