Mrv0541 02241211242D
64 71 0 0 0 0 999 V2000
1.3365 2.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 1.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 -0.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 -1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1087 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5371 -1.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 2.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 2.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3098 3.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 0.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 1.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 2.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6870 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -0.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8434 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 -1.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -1.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9997 -2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 -2.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -3.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -0.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1087 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 0.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6572 1.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0327 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8562 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3045 -1.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3045 1.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0 0 0 0
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
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15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
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18 19 1 0 0 0 0
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20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
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26 60 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
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30 31 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB001342
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h5,19-20,22-42,46-57H,6-18H2,1-4H3
> <INCHI_KEY>
BEYZWBAAOITTJU-UHFFFAOYSA-N
> <FORMULA>
C45H74O19
> <MOLECULAR_WEIGHT>
919.0577
> <EXACT_MASS>
918.482430186
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
99.61440380435985
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
-1.5469050553333328
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.960934198692586
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507890849502374
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818
> <JCHEM_POLAR_SURFACE_AREA>
307.37
> <JCHEM_REFRACTIVITY>
221.01590000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001342
> <GENERIC_NAME>
Melongoside O
$$$$