Mrv0541 02241208242D
44 49 0 0 0 0 999 V2000
-1.9170 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2235 -0.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 1.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 0.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 -0.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 -0.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7784 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 -0.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2090 -1.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 34 1 0 0 0 0
21 22 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014102
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+
> <INCHI_KEY>
KJEYALWPYVKAPR-RIYZIHGNSA-N
> <FORMULA>
C36H58O8
> <MOLECULAR_WEIGHT>
618.8409
> <EXACT_MASS>
618.413168832
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
71.0161845980392
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
3.7070969649999976
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.200084385931639
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210546757678152
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5798305829572854
> <JCHEM_POLAR_SURFACE_AREA>
128.84
> <JCHEM_REFRACTIVITY>
169.00160000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014102
> <GENERIC_NAME>
Momordicoside I
$$$$