Mrv0541 05061305542D
54 60 0 0 0 0 999 V2000
0.4694 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 -0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 1.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 3.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 0.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 0.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0363 -0.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8678 3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0414 3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 -1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -1.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -1.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -2.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -3.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -2.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9702 -0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -0.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 0.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 0.2827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 41 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 54 1 0 0 0 0
50 51 1 0 0 0 0
50 53 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003424
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)
> <INCHI_KEY>
YOFVOAYCIARLQE-UHFFFAOYSA-N
> <FORMULA>
C41H66O13
> <MOLECULAR_WEIGHT>
766.9549
> <EXACT_MASS>
766.450342198
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
84.49125883628273
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
3.05
> <JCHEM_LOGP>
2.4526860169999996
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.92729359091924
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6086563662966045
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579671638900763
> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998
> <JCHEM_REFRACTIVITY>
194.00410000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003424
> <GENERIC_NAME>
Pitheduloside A
$$$$