Mrv0541 02241212032D
27 29 0 0 0 0 999 V2000
1.1681 0.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 0.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 0.6791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 -0.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -1.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 -0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 0.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3636 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 0.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 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
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 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
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018444
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=CC3=C2NC(=O)C3(O)CC(O)=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)
> <INCHI_KEY>
VNIXZLMYLWKZLU-UHFFFAOYSA-N
> <FORMULA>
C16H19NO10
> <MOLECULAR_WEIGHT>
385.3228
> <EXACT_MASS>
385.100895833
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
35.17000761829551
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid
> <ALOGPS_LOGP>
-1.59
> <JCHEM_LOGP>
-2.4237877126666665
> <ALOGPS_LOGS>
-1.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.917122093840883
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3875371452996292
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092350576362
> <JCHEM_POLAR_SURFACE_AREA>
186.01
> <JCHEM_REFRACTIVITY>
85.7971
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.42e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018444
> <GENERIC_NAME>
Zeanoside C
$$$$