Mrv0541 05061305232D
39 44 0 0 0 0 999 V2000
5.8429 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9354 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2157 0.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4672 -0.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9641 2.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 2.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5914 0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
14 1 1 0 0 0 0
15 10 2 0 0 0 0
15 13 1 0 0 0 0
16 4 1 0 0 0 0
16 11 1 0 0 0 0
17 6 1 0 0 0 0
17 15 1 0 0 0 0
18 5 1 0 0 0 0
19 12 1 0 0 0 0
20 10 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 14 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 2 1 0 0 0 0
26 7 1 0 0 0 0
26 21 1 0 0 0 0
27 3 1 0 0 0 0
27 12 1 0 0 0 0
27 17 1 0 0 0 0
28 8 1 0 0 0 0
28 11 1 0 0 0 0
28 26 1 0 0 0 0
29 9 1 0 0 0 0
29 18 1 0 0 0 0
29 27 1 0 0 0 0
30 19 1 0 0 0 0
31 20 2 0 0 0 0
32 22 1 0 0 0 0
33 23 1 0 0 0 0
34 24 1 0 0 0 0
35 28 1 0 0 0 0
36 29 1 0 0 0 0
37 13 1 0 0 0 0
37 20 1 0 0 0 0
38 14 1 0 0 0 0
38 25 1 0 0 0 0
39 16 1 0 0 0 0
39 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002521
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2CCC3(C)C4C(O)CC5(C)C(CCC5(O)C4CCC3(O)C2)C2=CC(=O)OC2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3
> <INCHI_KEY>
WRORFDCUNLGVJF-UHFFFAOYSA-N
> <FORMULA>
C29H44O10
> <MOLECULAR_WEIGHT>
552.6537
> <EXACT_MASS>
552.293447628
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
59.641339550234285
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
-0.42
> <JCHEM_LOGP>
-0.19742966000000112
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.214602034524571
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446935738382
> <JCHEM_PKA_STRONGEST_BASIC>
-2.846334677435422
> <JCHEM_POLAR_SURFACE_AREA>
166.14
> <JCHEM_REFRACTIVITY>
137.5872
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.94e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{7,11,17-trihydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002521
> <GENERIC_NAME>
Bipindogulomethyloside
$$$$