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alpha, alpha'-trehalose 6-alpha-mycolate

PropertiesImage
MNX_IDMNXM147327 Image of MNXM147327
referencemetacycM:CPD1G-1344
formulaC90H172O13
global charge0
mol weight1462.353
InChIKeyHASPJLRXBAGTID-BGZCIIMLSA-N
InChIInChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
MNX internals
InChI (mnx)InChI=1/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 Image of MNXM147327
SMILES (mnx)[CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:34][CH2:38][CH2:42][CH2:50][CH2:56][CH2:62][CH2:68][CH:78]([C@@H:79]([CH2:69][CH2:63][CH2:57][CH2:51][CH2:43][CH2:39][CH2:35][CH2:31][CH2:33][CH2:37][CH2:41][CH2:47][CH2:53][CH2:59][CH2:65][CH:75]1[CH2:71][CH:77]1[CH2:67][CH2:61][CH2:55][CH2:49][CH2:45][CH2:44][CH2:48][CH2:54][CH2:60][CH2:66][CH:76]1[CH2:70][CH:74]1[CH2:64][CH2:58][CH2:52][CH2:46][CH2:40][CH2:36][CH2:32][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:92])[C:88](=[O:99])[O:100][CH2:73][C@@H:81]1[C@@H:83]([OH:94])[C@H:85]([OH:96])[C@@H:87]([OH:98])[C@@H:90]([O:103][C@@H:89]2[C@H:86]([OH:97])[C@@H:84]([OH:95])[C@H:82]([OH:93])[C@@H:80]([CH2:72][OH:91])[O:101]2)[O:102]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD1G-1344
metacycM:CPD1G-1344
HASPJLRXBAGTID-BGZCIIMLSA-N
alpha, alpha'-trehalose 6-alpha-mycolate
trehalose 6-alpha-monomycolate
trehalose-mono-alpha-mycolate

seed.compound:cpd37299
seedM:cpd37299
HASPJLRXBAGTID-BGZCIIMLSA-N
CPD1G-1344

seedM:M_cpd37299
secondary/obsolete/fantasy identifier