Mrv0541 02241212272D
85 93 0 0 0 0 999 V2000
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-5.9002 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0423 1.5322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0423 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6134 3.1822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6134 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5300 2.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 3.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 2.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 3.5947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9002 2.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 2.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 5.6572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2445 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 4.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 5.6572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.0697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4804 7.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 7.2936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8607 6.7103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 5.9134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8503 5.6999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2669 6.2832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5300 6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1024 8.1322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3879 8.5447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6734 8.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 7.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 6.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 9.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 9.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 9.2592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9590 9.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5465 10.6881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 10.6881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3090 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 9.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 8.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9125 -1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9125 -0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1980 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 -0.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 -1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1980 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -0.2887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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17 18 1 0 0 0 0
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15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
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21 25 1 6 0 0 0
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14 28 1 1 0 0 0
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10 30 1 1 0 0 0
8 31 1 1 0 0 0
5 32 1 6 0 0 0
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M END
> <DATABASE_ID>
FDB001832
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,26-45,48-51,58-70H,11-23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44?,45+,48-,49-,50-,51?,53-,54-,55+,56+,57-/m0/s1
> <INCHI_KEY>
RGXMIEKGUUFCBA-GLPUNIKQSA-N
> <FORMULA>
C57H90O25
> <MOLECULAR_WEIGHT>
1175.3095
> <EXACT_MASS>
1174.57711843
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
122.27376782266458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-0.9094845389999968
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.91194261261772
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268381760151575
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
400.43000000000006
> <JCHEM_REFRACTIVITY>
279.9131000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001832
> <GENERIC_NAME>
Theasaponin C1
$$$$