Mrv0541 02241211272D
75 83 0 0 0 0 999 V2000
5.8226 4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5376 3.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 3.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3939 1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 1.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -0.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 0.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 4.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 0.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 1.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 2.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 1.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 -0.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 0.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 2.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 3.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 3.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 3.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7508 -1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7428 -1.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7816 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3939 -3.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8226 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 -4.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5376 -4.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 1.1061 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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M END
> <DATABASE_ID>
FDB008657
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52(23,53)7/h9,22,24-42,44-47,54-65H,10-21H2,1-8H3,(H,66,67)
> <INCHI_KEY>
JFAPKKOOIAVSGI-UHFFFAOYSA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.2367
> <EXACT_MASS>
1074.561074436
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
113.92238907309255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
-0.1942645253333346
> <ALOGPS_LOGS>
-3.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.913347711469388
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772199522
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
257.21190000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008657
> <GENERIC_NAME>
Melilotussaponin O1
$$$$