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acacic acid

PropertiesImage
MNX_IDMNXM102326 Image of MNXM102326
referencechebi:70803
formulaC30H48O5
global charge0
mol weight488.709
InChIKeyCFKXWTNHIJAFNL-OOURDANISA-N
InChIInChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1
SMILESCC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C(=O)O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1 Image of MNXM102326
SMILES (mnx)[CH3:1][C:25]1([CH3:2])[CH2:14][C@H:18]2[C:17]3=[CH:8][CH2:9][C@@H:20]4[C@@:27]5([CH3:5])[CH2:12][CH2:11][C@H:21]([OH:31])[C:26]([CH3:3])([CH3:4])[C@@H:19]5[CH2:10][CH2:13][C@@:28]4([CH3:6])[C@:29]3([CH3:7])[CH2:15][C@@H:23]([OH:33])[C@@:30]2([C:24](=[O:34])[OH:35])[CH2:16][C@@H:22]1[OH:32]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:70803
chebi:70803
CFKXWTNHIJAFNL-OOURDANISA-N 		acacic acid
(3beta,16alpha,21beta)-3,16,21-trihydroxyolean-12-en-28-oic acid

lipidmaps:LMPR0106150022
lipidmapsM:LMPR0106150022
CFKXWTNHIJAFNL-OOURDANISA-N 		Acacic acid
3beta,16alpha,21beta-trihydroxyolean-12-en-28-oic acid
hmdb:HMDB0034036
CFKXWTNHIJAFNL-UHFFFAOYSA-N 		Pitheduloside I
3,5,10-Trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CHEBI:168196
chebi:168196
CFKXWTNHIJAFNL-UHFFFAOYSA-N 		Pitheduloside I
3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

hmdb:HMDB34036 		secondary/obsolete/fantasy identifier