Mrv0541 01111301482D
40 43 0 0 0 0 999 V2000
-2.1030 2.3503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8175 1.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.1927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3885 1.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3885 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 1.1127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9609 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 1.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6753 0.2877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9609 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 -0.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9609 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9609 0.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 -0.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 3.1753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 4.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 3.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 2.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8250 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 2.6052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2540 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 1.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 2.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 3.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 3.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 7 1 0 0 0 0
1 6 1 0 0 0 0
5 6 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
16 11 1 0 0 0 0
12 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
14 20 1 1 0 0 0
11 20 1 1 0 0 0
4 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
1 24 1 1 0 0 0
6 25 1 6 0 0 0
5 29 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
31 38 1 1 0 0 0
29 39 1 6 0 0 0
5 40 1 1 0 0 0
M END
> <DATABASE_ID>
FDB016016
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H](C[C@@H](C)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@H](OC(=O)C)[C@@]12C)C[C@]12CC[C@H](O1)C(C)(C)C2=O)\C=C(/C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1
> <INCHI_KEY>
RMMQUGYNWLQNHP-YELRAYEVSA-N
> <FORMULA>
C31H42O9
> <MOLECULAR_WEIGHT>
558.6598
> <EXACT_MASS>
558.282882942
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
58.83722021180323
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
3.8322646753333323
> <ALOGPS_LOGS>
-5.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.829511589890573
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207020482928118
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8804910711246388
> <JCHEM_POLAR_SURFACE_AREA>
147.43
> <JCHEM_REFRACTIVITY>
147.15410000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016016
> <GENERIC_NAME>
Glycinoeclepin B
$$$$