Mrv0541 05061307562D
60 65 0 0 0 0 999 V2000
-1.3574 6.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 5.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 1.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 5.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8953 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4271 0.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 0.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1468 1.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3347 1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 -0.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1776 -1.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 -0.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2392 0.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 -0.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6786 2.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 1.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8029 1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 -1.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 1.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 12 1 0 0 0 0
14 12 1 0 0 0 0
16 15 1 0 0 0 0
18 17 1 0 0 0 0
23 1 1 0 0 0 0
23 2 1 0 0 0 0
23 13 2 0 0 0 0
24 3 1 0 0 0 0
24 14 1 0 0 0 0
25 4 1 0 0 0 0
26 5 1 0 0 0 0
27 15 1 0 0 0 0
28 19 2 0 0 0 0
28 27 1 0 0 0 0
29 21 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 22 1 0 0 0 0
33 16 1 0 0 0 0
34 24 1 0 0 0 0
34 31 1 0 0 0 0
35 29 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 32 1 0 0 0 0
39 36 1 0 0 0 0
40 30 1 0 0 0 0
41 37 1 0 0 0 0
42 38 1 0 0 0 0
43 6 1 0 0 0 0
43 7 1 0 0 0 0
43 28 1 0 0 0 0
43 33 1 0 0 0 0
44 8 1 0 0 0 0
44 17 1 0 0 0 0
44 27 1 0 0 0 0
44 40 1 0 0 0 0
45 9 1 0 0 0 0
45 18 1 0 0 0 0
45 34 1 0 0 0 0
46 10 1 0 0 0 0
46 20 1 0 0 0 0
46 40 1 0 0 0 0
46 45 1 0 0 0 0
47 25 2 0 0 0 0
48 26 2 0 0 0 0
49 29 1 0 0 0 0
50 35 1 0 0 0 0
51 36 1 0 0 0 0
52 37 1 0 0 0 0
53 38 1 0 0 0 0
54 11 1 0 0 0 0
54 30 1 0 0 0 0
55 22 1 0 0 0 0
55 25 1 0 0 0 0
56 21 1 0 0 0 0
56 41 1 0 0 0 0
57 26 1 0 0 0 0
57 39 1 0 0 0 0
58 31 1 0 0 0 0
58 42 1 0 0 0 0
59 32 1 0 0 0 0
59 42 1 0 0 0 0
60 33 1 0 0 0 0
60 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013117
> <DATABASE_NAME>
foodb
> <SMILES>
COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3
> <INCHI_KEY>
BDIZCZITXGMZCF-UHFFFAOYSA-N
> <FORMULA>
C46H74O14
> <MOLECULAR_WEIGHT>
851.0714
> <EXACT_MASS>
850.507857076
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
94.40650483222223
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
4.36
> <JCHEM_LOGP>
3.9027491866666644
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.519702284940788
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957518704557598
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580626108707
> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999995
> <JCHEM_REFRACTIVITY>
219.76059999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013117
> <GENERIC_NAME>
Hebevinoside XI
$$$$