Mrv0541 05061310302D
57 63 0 0 0 0 999 V2000
7.4190 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 -7.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6694 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5708 1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8272 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -4.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9896 0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7456 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9919 1.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0758 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2440 -6.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6565 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9664 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1721 -5.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6570 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7510 -6.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5047 -6.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8318 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 -5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2483 -2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4190 -6.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9157 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3245 1.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9134 -3.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4815 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3345 -2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8295 -0.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0859 -4.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 -6.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2460 -3.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6671 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3322 -4.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -3.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7510 -5.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4107 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -5.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0882 -3.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -6.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4923 -3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -4.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -3.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2940 -3.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1644 0.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7533 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9664 -5.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 -4.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4969 -0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 -6.1423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6648 -4.9093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
12 11 2 0 0 0 0
14 13 1 0 0 0 0
17 7 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 8 1 0 0 0 0
25 1 1 0 0 0 0
25 21 1 0 0 0 0
25 23 2 0 0 0 0
26 2 1 0 0 0 0
26 11 1 0 0 0 0
27 3 1 0 0 0 0
27 22 1 0 0 0 0
28 4 1 0 0 0 0
28 9 1 0 0 0 0
29 5 2 0 0 0 0
30 12 1 0 0 0 0
30 15 1 0 0 0 0
31 13 1 0 0 0 0
31 24 1 0 0 0 0
32 22 1 0 0 0 0
33 10 1 0 0 0 0
33 27 1 0 0 0 0
34 16 1 0 0 0 0
35 21 1 0 0 0 0
35 26 1 0 0 0 0
36 14 1 0 0 0 0
37 29 1 0 0 0 0
38 29 1 0 0 0 0
38 32 1 0 0 0 0
39 34 1 0 0 0 0
39 37 1 0 0 0 0
41 6 1 0 0 0 0
41 24 1 0 0 0 0
41 40 1 0 0 0 0
42 18 1 0 0 0 0
42 19 1 0 0 0 0
43 17 1 0 0 0 0
43 28 1 0 0 0 0
44 23 1 0 0 0 0
44 36 1 0 0 0 0
45 32 1 0 0 0 0
46 36 1 0 0 0 0
47 37 1 0 0 0 0
48 40 2 0 0 0 0
49 40 1 0 0 0 0
50 41 1 0 0 0 0
51 20 1 0 0 0 0
51 43 1 0 0 0 0
52 34 1 0 0 0 0
52 38 1 0 0 0 0
53 30 1 0 0 0 0
53 42 1 0 0 0 0
54 31 1 0 0 0 0
54 44 1 0 0 0 0
55 33 1 0 0 0 0
55 43 1 0 0 0 0
56 35 1 0 0 0 0
56 44 1 0 0 0 0
57 39 1 0 0 0 0
57 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017897
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+
> <INCHI_KEY>
BRFKTXCAUCYQBT-VAWYXSNFSA-N
> <FORMULA>
C44H68O13
> <MOLECULAR_WEIGHT>
805.0029
> <EXACT_MASS>
804.465992262
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
88.34239702150144
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
5.249096892333332
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.930483571716959
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761945957371357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.18588546855952
> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996
> <JCHEM_REFRACTIVITY>
210.72539999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017897
> <GENERIC_NAME>
Dinophysistoxin 2
$$$$