Mrv0541 05061305132D
35 38 0 0 0 0 999 V2000
-1.3416 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 -5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -5.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 -4.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -6.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -3.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -4.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -5.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9976 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 -2.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9584 -5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 -4.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 -4.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 -3.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8225 -4.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 -5.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -6.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -4.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -3.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0492 -3.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2456 -5.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -4.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 -6.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2154 -1.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 -2.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 7 1 0 0 0 0
17 15 1 0 0 0 0
18 14 1 0 0 0 0
19 8 1 0 0 0 0
19 16 1 0 0 0 0
20 9 1 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
21 18 1 0 0 0 0
22 12 1 0 0 0 0
23 12 1 0 0 0 0
24 13 1 0 0 0 0
24 23 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
26 25 1 0 0 0 0
27 22 1 0 0 0 0
28 5 1 0 0 0 0
28 11 1 0 0 0 0
28 19 1 0 0 0 0
28 20 1 0 0 0 0
29 6 1 0 0 0 0
29 13 1 0 0 0 0
29 21 1 0 0 0 0
29 22 1 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
32 25 1 0 0 0 0
33 26 1 0 0 0 0
34 27 2 0 0 0 0
35 14 1 0 0 0 0
35 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002287
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3
> <INCHI_KEY>
HJIKODJJEORHMZ-UHFFFAOYSA-N
> <FORMULA>
C29H50O6
> <MOLECULAR_WEIGHT>
494.7037
> <EXACT_MASS>
494.360739332
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
57.32011271087116
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
3.574635550000001
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.047847193517324
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.450846545970524
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893
> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001
> <JCHEM_REFRACTIVITY>
135.0076
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.17e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002287
> <GENERIC_NAME>
28-Homobrassinolide
$$$$