Mrv0541 09111213332D
56 62 0 0 0 0 999 V2000
0.5080 1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 1.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -2.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -3.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -3.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 -3.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 -4.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -4.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -4.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 -3.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 -4.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 -3.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -0.5465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 3.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 2.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 -0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 1.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 -1.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 3.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 4.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9605 0.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -1.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 -1.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 2.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 2.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 2.3974 0.0000 C 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
1 56 1 0 0 0 0
2 3 1 0 0 0 0
2 49 1 0 0 0 0
3 4 2 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 2 0 0 0 0
27 29 1 0 0 0 0
27 50 2 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 46 1 0 0 0 0
34 35 2 0 0 0 0
34 45 1 0 0 0 0
35 42 1 0 0 0 0
36 37 2 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 47 1 0 0 0 0
38 39 2 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 2 0 0 0 0
41 54 1 0 0 0 0
48 52 1 0 0 0 0
48 56 1 0 0 0 0
49 54 1 0 0 0 0
52 53 2 0 0 0 0
54 55 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030436
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1C(COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2
> <INCHI_KEY>
JNSDMRUXOVAXNP-UHFFFAOYSA-N
> <FORMULA>
C34H20O22
> <MOLECULAR_WEIGHT>
780.5094
> <EXACT_MASS>
780.044622324
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
68.35936853146663
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.455884189
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.337603429336915
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.747358326500163
> <JCHEM_PKA_STRONGEST_BASIC>
-6.173387835037432
> <JCHEM_POLAR_SURFACE_AREA>
374.26
> <JCHEM_REFRACTIVITY>
178.24730000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone
> <JCHEM_VEBER_RULE>
0
$$$$