Mrv0541 05061310242D
57 63 0 0 0 0 999 V2000
-3.3525 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 0.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4981 2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 3.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 3.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 3.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 3.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 2.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 2.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 2.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -0.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4172 0.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 2.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2122 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -3.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 -2.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2107 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2104 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.8828 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 31 1 0 0 0 0
3 4 1 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
7 8 2 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
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 27 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
26 47 1 0 0 0 0
31 36 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
40 45 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 53 1 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 52 1 0 0 0 0
51 56 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017687
> <DATABASE_NAME>
foodb
> <SMILES>
COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC6OC(CO)C(O)C(O)C6O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15-9+
> <INCHI_KEY>
NKVQKVICRWILPJ-OQLLNIDSSA-N
> <FORMULA>
C43H70O14
> <MOLECULAR_WEIGHT>
811.0075
> <EXACT_MASS>
810.476556948
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
89.91994155129868
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.2151638813333343
> <ALOGPS_LOGS>
-4.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.430236665326813
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90907281544364
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589
> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997
> <JCHEM_REFRACTIVITY>
207.19600000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017687
> <GENERIC_NAME>
Goyaglycoside g
$$$$