Mrv0541 05061311132D
78 85 0 0 0 0 999 V2000
4.2353 1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7930 0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 -0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 -2.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -1.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -0.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 0.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 -2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 3.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -3.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -2.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -0.4861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -6.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 -4.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 -4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -4.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -4.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 -3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -1.7236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 -5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1485 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -3.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -4.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8328 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 1.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7023 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9577 2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7647 3.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0201 3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4684 4.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 5.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5308 5.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7861 6.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1425 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2540 1.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0611 1.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8896 4.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0825 4.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8272 3.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3789 3.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5504 0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4668 -3.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4668 -4.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1804 -4.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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77 78 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019167
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C
> <INCHI_IDENTIFIER>
InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)39(63)31(75-49)23-72-47-43(67)36(60)28(59)21-71-47)26-12-17-54(8)35(26)27(58)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)37(61)29(20-56)73-50)77-48-44(68)40(64)38(62)30(74-48)22-70-25(3)57/h11,26-50,56,58-69H,10,12-23H2,1-9H3
> <INCHI_KEY>
HAJTYGKLQDXTPO-UHFFFAOYSA-N
> <FORMULA>
C55H92O23
> <MOLECULAR_WEIGHT>
1121.3052
> <EXACT_MASS>
1120.60293925
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
120.22565434752337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-0.47994442533333437
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.18895427267292
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752675288492249
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085064414308
> <JCHEM_POLAR_SURFACE_AREA>
363.13
> <JCHEM_REFRACTIVITY>
270.07810000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019167
> <GENERIC_NAME>
Ginsenoside Rs1
$$$$