Pelargonidin 3-O-sambubioside
Mrv1652309231721072D
49 53 0 0 1 0 999 V2000
-5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0012 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 1 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 6 0 0 0
9 8 1 1 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 1 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 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
17 24 1 0 0 0 0
24 25 2 0 0 0 0
14 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
26 32 1 0 0 0 0
11 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 6 0 0 0
36 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 1 0 0 0
38 41 1 0 0 0 0
9 41 1 0 0 0 0
41 42 1 1 0 0 0
41 43 1 1 0 0 0
6 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 1 0 0 0
44 47 1 0 0 0 0
2 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 1 0 0 0
M CHG 1 24 1
M END
> <DATABASE_ID>
FDB021843
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1
> <INCHI_KEY>
NKUOSFBSKVBOJC-QWKGNVRPSA-O
> <FORMULA>
C26H29O14
> <MOLECULAR_WEIGHT>
565.5001
> <EXACT_MASS>
565.155730636
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
54.30987827823844
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
0.39
> <JCHEM_LOGP>
-0.7727999999999998
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.53584850251754
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.396815373654077
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249
> <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997
> <JCHEM_REFRACTIVITY>
140.72740000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021843
> <GENERIC_NAME>
Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-D-glucopyranoside]
$$$$