Mrv0541 02241209212D
73 81 0 0 0 0 999 V2000
6.0730 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3421 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8888 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0710 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0710 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6444 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5418 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3579 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25 26 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB013437
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(64)65)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(73-43-39(63)36(60)34(58)27(19-53)69-43)37(61)35(59)28(70-45)22-68-44-40(33(57)26(55)21-67-44)72-42-38(62)32(56)25(54)20-66-42/h8,24-45,53-63H,9-22H2,1-7H3,(H,64,65)
> <INCHI_KEY>
KFZSKNXELYGVEA-UHFFFAOYSA-N
> <FORMULA>
C52H84O21
> <MOLECULAR_WEIGHT>
1045.2108
> <EXACT_MASS>
1044.55050975
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
111.81383241721534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
1.50
> <JCHEM_LOGP>
0.7721607346666676
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.871200865616183
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425916015797
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489650202065125
> <JCHEM_POLAR_SURFACE_AREA>
333.67
> <JCHEM_REFRACTIVITY>
251.35270000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013437
> <GENERIC_NAME>
Pitheduloside F
$$$$