Mrv0541 02241219242D
37 38 0 0 0 0 999 V2000
-4.3150 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4025 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 -1.5609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 -1.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7162 -0.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 0.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5115 -0.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 1.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -0.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 1.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 1.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5101 2.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 14 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
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 29 1 0 0 0 0
24 33 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020669
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+
> <INCHI_KEY>
ATWXTQLIHDYQCP-FOWTUZBSSA-N
> <FORMULA>
C27H46O10
> <MOLECULAR_WEIGHT>
530.6481
> <EXACT_MASS>
530.309097692
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
58.026714006820484
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.53
> <JCHEM_LOGP>
1.812445402999999
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.720138164175673
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100259346906457
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084
> <JCHEM_POLAR_SURFACE_AREA>
158.3
> <JCHEM_REFRACTIVITY>
137.29209999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020669
> <GENERIC_NAME>
(S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
$$$$