Mrv0541 02241220482D
44 47 0 0 0 0 999 V2000
0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
8 12 2 0 0 0 0
11 14 1 0 0 0 0
17 19 1 0 0 0 0
27 9 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 1 0 0 0
31 32 1 0 0 0 0
36 32 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 2 0 0 0 0
36 38 2 0 0 0 0
29 40 1 0 0 0 0
42 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
40 43 2 0 0 0 0
42 44 2 0 0 0 0
M CHG 1 3 1
M END
> <DATABASE_ID>
CHEM023833
> <DATABASE_NAME>
chemdb
> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1
> <INCHI_KEY>
CXGHPQSURHQOBH-MQWSOPDOSA-O
> <FORMULA>
C27H25O17
> <MOLECULAR_WEIGHT>
621.4772
> <EXACT_MASS>
621.109174374
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
57.04130329283365
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.20
> <JCHEM_LOGP>
0.9639999999999981
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5987296171989565
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9949067042777644
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6639033865765542
> <JCHEM_POLAR_SURFACE_AREA>
280.17999999999995
> <JCHEM_REFRACTIVITY>
147.24870000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <NAME>
Cyanidin 3-(3'',6''-dimalonylglucoside)
> <CAS>
171828-60-7
> <SYNONYMS>
Cyanidin 3-(dimalonylglucoside)
$$$$