Mrv0541 02241210262D
47 49 0 0 0 0 999 V2000
-4.3090 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6868 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 -4.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 -2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 -2.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -2.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -2.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -1.9850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 -0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 -0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -0.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 -1.5738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 -0.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9726 -0.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 1.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1002 2.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 2.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0919 4.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 4.1151 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
36 38 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
40 41 1 0 0 0 0
40 47 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020670
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-29(24(38)22(36)20(15-34)44-32)46-31-27(41)25(39)28(19(6)43-31)45-30-26(40)23(37)21(35)18(5)42-30/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+
> <INCHI_KEY>
NLQYAUOYHNMEPR-GHRIWEEISA-N
> <FORMULA>
C33H56O14
> <MOLECULAR_WEIGHT>
676.7893
> <EXACT_MASS>
676.3670065
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
71.38740914766234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
1.0885197239999997
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.35973577990691
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87852047028632
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840775120084
> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997
> <JCHEM_REFRACTIVITY>
168.1617
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020670
> <GENERIC_NAME>
(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
$$$$