Mrv1652305221920322D
43 47 0 0 1 0 999 V2000
-6.0843 2.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 -1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 3.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3021 2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 3.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2505 1.3738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3437 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 2.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 0.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5632 -2.6429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1252 2.2544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3732 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 3.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 1.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 1.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8012 0.9594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5855 -1.0252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4710 -0.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 3.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 4.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 2.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 -0.9597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 2.9041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -1.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6505 4.2035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 1.2583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 3.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 0.5727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -3.4679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 2.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
14 1 1 0 0 0 0
14 9 2 0 0 0 0
15 2 1 6 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
17 10 1 0 0 0 0
18 12 2 0 0 0 0
19 11 1 0 0 0 0
20 7 1 0 0 0 0
21 12 1 0 0 0 0
22 16 2 0 0 0 0
22 18 1 0 0 0 0
23 14 1 0 0 0 0
24 22 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 20 1 0 0 0 0
26 25 1 0 0 0 0
27 5 1 1 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
28 6 1 6 0 0 0
28 18 1 0 0 0 0
28 19 1 0 0 0 0
28 27 1 0 0 0 0
29 8 1 0 0 0 0
29 13 1 1 0 0 0
29 25 1 0 0 0 0
19 30 1 6 0 0 0
31 23 2 0 0 0 0
32 23 1 0 0 0 0
33 24 2 0 0 0 0
34 24 1 0 0 0 0
35 25 2 0 0 0 0
36 17 1 0 0 0 0
36 21 1 0 0 0 0
37 20 1 0 0 0 0
37 29 1 0 0 0 0
38 9 1 0 0 0 0
15 39 1 1 0 0 0
40 17 1 0 0 0 0
19 41 1 6 0 0 0
20 42 1 1 0 0 0
21 43 1 1 0 0 0
M END
> <DATABASE_ID>
FDB016017
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(=C(\C)C(O)=O)C1([H])C[C@@]([H])(C)[C@]2(C)[C@]([H])(O1)C=C1C(C(O)=O)=C(C[C@]34CC[C@]([H])(O3)C(C)(C)C4=O)C[C@@]([H])(O)[C@@]21C
> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m1/s1
> <INCHI_KEY>
QEICCHKVLICFMW-FRVSWPNOSA-N
> <FORMULA>
C29H38O8
> <MOLECULAR_WEIGHT>
514.6072
> <EXACT_MASS>
514.256668192
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
54.78794567260341
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid
> <ALOGPS_LOGP>
3.22
> <JCHEM_LOGP>
3.477939230333333
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.728142352684983
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120481544351647
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9993874280265285
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
135.85399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016017
> <GENERIC_NAME>
Glycinoeclepin C
$$$$