Mrv0541 02241215582D
80 87 0 0 0 0 999 V2000
5.5654 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3523 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3629 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 -0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 0.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5713 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -2.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 -3.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5761 2.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4138 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 -0.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2712 -4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7012 -4.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -4.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9743 -4.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2839 3.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 3.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 4.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 5.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 4.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 5.5057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 5.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6902 3.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0343 4.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8319 4.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8212 5.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4148 5.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020705
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(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/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3
> <INCHI_KEY>
SNHCPECPLQRJNL-UHFFFAOYSA-N
> <FORMULA>
C56H94O24
> <MOLECULAR_WEIGHT>
1151.3312
> <EXACT_MASS>
1150.613503936
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
122.55046634028157
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <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-trihydroxy-6-(hydroxymethyl)oxan-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>
-0.18
> <JCHEM_LOGP>
-1.1102793673333347
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.187836959053161
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751556555102265
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085064414308
> <JCHEM_POLAR_SURFACE_AREA>
383.36000000000007
> <JCHEM_REFRACTIVITY>
276.0406
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.92e-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-trihydroxy-6-(hydroxymethyl)oxan-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>
FDB020705
> <GENERIC_NAME>
Quinquenoside R1
$$$$