Mrv0541 08131209232D
27 27 0 0 0 0 999 V2000
2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
6 1 2 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
7 8 1 6 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 6 1 0 0 0 0
11 14 1 1 0 0 0
15 8 2 0 0 0 0
16 10 2 0 0 0 0
17 10 1 0 0 0 0
12 18 1 6 0 0 0
19 13 2 0 0 0 0
20 13 1 0 0 0 0
21 14 2 0 0 0 0
22 14 1 0 0 0 0
23 6 1 0 0 0 0
9 23 1 1 0 0 0
7 24 1 1 0 0 0
9 25 1 6 0 0 0
11 26 1 6 0 0 0
12 27 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB000899
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@]1(O)[C@@]([H])(OC(=C)C(O)=O)C=C[C@]([H])(C(=O)CCC(O)=O)[C@@]1([H])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/t7-,9+,11-,12-/m1/s1
> <INCHI_KEY>
XYCATPIYKOARSZ-OAIFWDMCSA-N
> <FORMULA>
C14H16O9
> <MOLECULAR_WEIGHT>
328.2714
> <EXACT_MASS>
328.07943211
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
29.903126791278343
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid
> <ALOGPS_LOGP>
0.24
> <JCHEM_LOGP>
-0.5986455150000004
> <ALOGPS_LOGS>
-1.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.760286904779312
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.188935401161892
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4197602293226232
> <JCHEM_POLAR_SURFACE_AREA>
158.43
> <JCHEM_REFRACTIVITY>
74.11850000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sephchc
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20050
> <GENERIC_NAME>
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
$$$$