Mrv1533007131514022D
39 44 0 0 1 0 999 V2000
0.9678 2.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0671 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 2.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 -0.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1743 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 1.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8901 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7573 1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 2.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 -0.0049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3025 -0.6890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4795 -0.6316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1177 0.1098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0749 1.7647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5789 0.7938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9485 -0.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6644 -1.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 -1.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 0.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 0.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 0.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5794 2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 1.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 2.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 1.0233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 -0.7464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 0.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 2.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
9 1 1 0 0 0 0
9 3 2 0 0 0 0
10 2 1 0 0 0 0
11 4 2 0 0 0 0
12 7 1 0 0 0 0
12 11 1 0 0 0 0
13 3 1 0 0 0 0
13 10 2 0 0 0 0
14 5 2 0 0 0 0
14 11 1 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
16 15 2 0 0 0 0
17 6 1 1 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 10 1 0 0 0 0
21 12 1 0 0 0 0
22 20 1 0 0 0 0
23 6 1 0 0 0 0
18 24 1 6 0 0 0
19 25 1 6 0 0 0
20 26 1 6 0 0 0
27 7 1 0 0 0 0
27 13 1 0 0 0 0
28 8 1 0 0 0 0
28 15 1 0 0 0 0
29 8 1 0 0 0 0
29 16 1 0 0 0 0
30 9 1 0 0 0 0
22 30 1 1 0 0 0
31 14 1 0 0 0 0
31 21 1 0 0 0 0
32 17 1 0 0 0 0
32 22 1 0 0 0 0
12 33 1 1 0 0 0
17 34 1 6 0 0 0
18 35 1 1 0 0 0
19 36 1 6 0 0 0
20 37 1 1 0 0 0
21 38 1 1 0 0 0
22 39 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0303946
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]12COC3=C(C=CC(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)[C@]1([H])OC1=CC3=C(OCO3)C=C21
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
> <INCHI_KEY>
VGSYCWGXBYZLLE-QEEQPWONSA-N
> <FORMULA>
C22H22O10
> <MOLECULAR_WEIGHT>
446.408
> <EXACT_MASS>
446.121296908
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
43.94438071422702
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy]oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.70
> <JCHEM_LOGP>
0.022060036333333283
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196090792974335
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140018647128
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225645
> <JCHEM_POLAR_SURFACE_AREA>
136.3
> <JCHEM_REFRACTIVITY>
104.50919999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trifolirhizin
> <JCHEM_VEBER_RULE>
0
$$$$