| Properties | Image |
|---|
| MNX_ID | MNXM737975 |
 |
| reference | metacycM:CPD0-2258 |
| formula | C157H271N2O84P4 |
| global charge | -11 |
| mol weight | 3654.721 |
| InChIKey | KHKIHAMHCBLKAG-JYIDRQHKSA-C |
| InChI | InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)76-100(236-157(154(201)202)75-99(116(184)130(237-157)94(170)78-161)235-156(153(199)200)74-92(168)131(134(239-156)96(172)80-163)229-148-125(193)118(186)113(181)87(7)219-148)136(135(238-155)97(173)81-164)232-150-127(195)140(142(241-245(206,207)208)132(230-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)115(183)102(224-149)84-217-146-123(191)119(187)114(182)101(82-165)222-146)143(242-246(209,210)211)133(231-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/p-11/t87-,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120-,121-,122-,123+,124-,125+,126+,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147-,148-,149-,150+,151-,155+,156+,157+/m0/s1 |
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP(=O)([O-])[O-])[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)76-100(236-157(154(201)202)75-99(116(184)130(237-157)94(170)78-161)235-156(153(199)200)74-92(168)131(134(239-156)96(172)80-163)229-148-125(193)118(186)113(181)87(7)219-148)136(135(238-155)97(173)81-164)232-150-127(195)140(142(241-245(206,207)208)132(230-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)115(183)102(224-149)84-217-146-123(191)119(187)114(182)101(82-165)222-146)143(242-246(209,210)211)133(231-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/t87-,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120-,121-,122-,123+,124-,125+,126+,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147-,148-,149-,150+,151-,155+,156+,157+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:14][CH2:20][CH2:26][CH2:32][CH2:38][CH2:39][CH2:45][CH2:51][CH2:57][CH2:63][CH2:69][C:108](=[O:178])[O:221][C@H:91]([CH2:67][CH2:61][CH2:55][CH2:49][CH2:43][CH2:36][CH2:30][CH2:24][CH2:18][CH2:12][CH3:5])[CH2:73][C:110](=[O:180])[O:227][C@@H:139]1[C@@H:112]([N:159]=[C:106]([CH2:72][C@@H:90]([CH2:66][CH2:60][CH2:54][CH2:48][CH2:42][CH2:35][CH2:29][CH2:23][CH2:17][CH2:11][CH3:4])[O:220][C:107]([CH2:68][CH2:62][CH2:56][CH2:50][CH2:44][CH2:37][CH2:31][CH2:25][CH2:19][CH2:13][CH3:6])=[O:177])[OH:176])[C@H:144]([O:216][CH2:85][C@@H:103]2[C@@H:117]([OH:185])[C@H:138]([O:226][C:109]([CH2:71][C@@H:89]([CH2:65][CH2:59][CH2:53][CH2:47][CH2:41][CH2:34][CH2:28][CH2:22][CH2:16][CH2:10][CH3:3])[OH:167])=[O:179])[C@@H:111]([N:158]=[C:105]([CH2:70][C@@H:88]([CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:33][CH2:27][CH2:21][CH2:15][CH2:9][CH3:2])[OH:166])[OH:175])[C@@H:145]([O:243][P:247]([OH:212])([OH:213])=[O:214])[O:223]2)[O:225][C@H:104]([CH2:86][O:218][C@:155]2([C:152](=[O:197])[OH:198])[CH2:76][C@@H:100]([O:236][C@:157]3([C:154](=[O:201])[OH:202])[CH2:75][C@@H:99]([O:235][C@:156]4([C:153](=[O:199])[OH:200])[CH2:74][C@@H:92]([OH:168])[C@@H:131]([O:229][C@H:148]5[C@H:125]([OH:193])[C@H:118]([OH:186])[C@@H:113]([OH:181])[C@H:87]([CH3:7])[O:219]5)[C@@H:134]([C@@H:96]([CH2:80][OH:163])[OH:172])[O:239]4)[C@@H:116]([OH:184])[C@@H:130]([C@@H:94]([CH2:78][OH:161])[OH:170])[O:237]3)[C@@H:136]([O:232][C@@H:150]3[C@@H:127]([OH:195])[C@@H:140]([O:234][C@H:151]4[C@@H:128]([OH:196])[C@@H:141]([O:233][C@H:149]5[C@H:126]([OH:194])[C@@H:120]([OH:188])[C@H:115]([OH:183])[C@@H:102]([CH2:84][O:217][C@H:146]6[C@H:123]([OH:191])[C@@H:119]([OH:187])[C@@H:114]([OH:182])[C@@H:101]([CH2:82][OH:165])[O:222]6)[O:224]5)[C@H:143]([O:242][P:246]([OH:209])([OH:210])=[O:211])[C@@H:133]([C@@H:98]([CH2:83][O:215][C@@H:147]5[C@@H:124]([OH:192])[C@@H:121]([OH:189])[C@H:122]([OH:190])[C@@H:129]([C@H:93]([CH2:77][OH:160])[OH:169])[O:228]5)[OH:174])[O:231]4)[C@H:142]([O:241][P:245]([OH:206])([OH:207])=[O:208])[C@@H:132]([C@@H:95]([CH2:79][OH:162])[OH:171])[O:230]3)[C@@H:135]([C@@H:97]([CH2:81][OH:164])[OH:173])[O:238]2)[C@H:137]1[O:240][P:244]([OH:203])([OH:204])=[O:205] |
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