| Properties | Image |
|---|
| MNX_ID | MNXM68715 |
 |
| reference | lipidmapsM:LMSL03001000 |
| formula | C139H260O17 |
| global charge | 0 |
| mol weight | 2203.592 |
| InChIKey | KLDKRSUGOXWJLG-YGOXQPMLSA-N |
| InChI | InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-58-61-63-67-70-75-80-84-88-93-98-112(6)103-116(10)107-120(14)134(145)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-83-78-73-68-57-52-47-42-37-32-27-22-5)156-139-133(152-126(141)102-97-92-87-82-77-72-64-56-51-46-41-36-31-26-21-4)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-85-79-74-69-66-62-59-54-49-44-39-34-29-24-19-2)128(143)125(151-139)111-149-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-65-60-55-50-45-40-35-30-25-20-3/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123+,124+,125+,127+,128+,129-,130+,131-,132+,133+,138+,139+/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COC(=O)[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1CO |
MNX internals
| InChI (mnx) | InChI=1/C139H260O17/c1-18-23-28-33-38-43-48-53-58-61-63-67-70-75-80-84-88-93-98-112(6)103-116(10)107-120(14)134(145)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-83-78-73-68-57-52-47-42-37-32-27-22-5)156-139-133(152-126(141)102-97-92-87-82-77-72-64-56-51-46-41-36-31-26-21-4)131(154-135(146)121(15)108-117(11)104-113(7)99-94-89-85-79-74-69-66-62-59-54-49-44-39-34-29-24-19-2)128(143)125(151-139)111-149-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-71-65-60-55-50-45-40-35-30-25-20-3/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123+,124+,125+,127+,128+,129-,130+,131-,132+,133+,138+,139+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:18][CH2:23][CH2:28][CH2:33][CH2:38][CH2:43][CH2:48][CH2:53][CH2:58][CH2:61][CH2:63][CH2:67][CH2:70][CH2:75][CH2:80][CH2:84][CH2:88][CH2:93][CH2:98][C@H:112]([CH3:6])[CH2:103][C@H:116]([CH3:10])/[CH:107]=[C:120](\[CH3:14])[C:134](=[O:145])[O:153][C@@H:130]1[C@@H:124]([CH2:110][OH:140])[O:150][C@H:138]([O:156][C@@H:139]2[C@H:133]([O:152][C:126]([CH2:102][CH2:97][CH2:92][CH2:87][CH2:82][CH2:77][CH2:72][CH2:64][CH2:56][CH2:51][CH2:46][CH2:41][CH2:36][CH2:31][CH2:26][CH2:21][CH3:4])=[O:141])[C@@H:131]([O:154][C:135](/[C:121]([CH3:15])=[CH:108]/[C@@H:117]([CH3:11])[CH2:104][C@@H:113]([CH3:7])[CH2:99][CH2:94][CH2:89][CH2:85][CH2:79][CH2:74][CH2:69][CH2:66][CH2:62][CH2:59][CH2:54][CH2:49][CH2:44][CH2:39][CH2:34][CH2:29][CH2:24][CH2:19][CH3:2])=[O:146])[C@H:128]([OH:143])[C@@H:125]([CH2:111][O:149][C:137]([C@H:123]([CH3:17])[C@@H:127]([C@@H:119]([CH3:13])[CH2:106][C@@H:115]([CH3:9])[CH2:101][CH2:96][CH2:91][CH2:86][CH2:81][CH2:76][CH2:71][CH2:65][CH2:60][CH2:55][CH2:50][CH2:45][CH2:40][CH2:35][CH2:30][CH2:25][CH2:20][CH3:3])[OH:142])=[O:148])[O:151]2)[C@H:132]([O:155][C:136](/[C:122]([CH3:16])=[CH:109]/[C@@H:118]([CH3:12])[CH2:105][C@@H:114]([CH3:8])[CH2:100][CH2:95][CH2:90][CH2:83][CH2:78][CH2:73][CH2:68][CH2:57][CH2:52][CH2:47][CH2:42][CH2:37][CH2:32][CH2:27][CH2:22][CH3:5])=[O:147])[C@H:129]1[OH:144] |
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