| Properties | Image |
|---|
| MNX_ID | MNXM12377 |
 |
| reference | metacycM:CPD-12271 |
| formula | C97H160N10O26P2 |
| global charge | -2 |
| mol weight | 1944.339 |
| InChIKey | HHWVNMOOAGWUFD-CHLVRUOESA-L |
| InChI | InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-2/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/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](CCCCNC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C)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/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C:60]([CH3:2])=[CH:32][CH2:22][CH2:33]/[C:61]([CH3:3])=[CH:34]/[CH2:23][CH2:35]/[C:62]([CH3:4])=[CH:36]/[CH2:24][CH2:37]/[C:63]([CH3:5])=[CH:38]\[CH2:25][CH2:39]/[C:64]([CH3:6])=[CH:40]\[CH2:26][CH2:41]/[C:65]([CH3:7])=[CH:42]\[CH2:27][CH2:43]/[C:66]([CH3:8])=[CH:44]\[CH2:28][CH2:45]/[C:67]([CH3:9])=[CH:46]\[CH2:29][CH2:47]/[C:68]([CH3:10])=[CH:48]\[CH2:30][CH2:49]/[C:69]([CH3:11])=[CH:50]\[CH2:31][CH2:51]/[C:70]([CH3:12])=[CH:55]\[CH2:57][O:127][P:134]([OH:123])(=[O:124])[O:133][P:135]([OH:125])(=[O:126])[O:132][C@@H:97]1[C@H:84]([N:105]=[C:77]([CH3:19])[OH:111])[C@@H:88]([O:128][C@H:75]([CH3:17])[C:93](=[N:101][C@@H:73]([CH3:15])[C:92](=[N:107][C@H:78]([CH2:53][CH2:54][C:82](=[N:106][C@@H:79]([CH2:52][CH2:20][CH2:21][CH2:56][N:100]=[C:90]([C@H:71]([CH3:13])[NH2:98])[OH:116])[C:94](=[N:102][C@H:72]([CH3:14])[C:91](=[N:103][C@H:74]([CH3:16])[C:95](=[O:121])[OH:122])[OH:117])[OH:120])[OH:112])[C:89](=[NH:99])[OH:115])[OH:118])[OH:119])[C@H:87]([O:131][C@H:96]2[C@H:83]([N:104]=[C:76]([CH3:18])[OH:110])[C@@H:86]([OH:114])[C@H:85]([OH:113])[C@@H:80]([CH2:58][OH:108])[O:129]2)[C@@H:81]([CH2:59][OH:109])[O:130]1 |
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