Showing metabocard for Degalloylrugosin F (HMDB0039372)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:48:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039372 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Degalloylrugosin F | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Degalloylrugosin F belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Degalloylrugosin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, degalloylrugosin F has been detected, but not quantified in, nuts. This could make degalloylrugosin F a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039372 (Degalloylrugosin F)
Mrv0541 09121200482D
123136 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0039372 (Degalloylrugosin F)HMDB0039372
RDKit 3D
Degalloylrugosin F
175188 0 0 0 0 0 0 0 0999 V2000
-3.9940 -2.2563 3.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 -2.5455 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
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123175 1 0
M END
3D SDF for HMDB0039372 (Degalloylrugosin F)
Mrv0541 09121200482D
123136 0 0 0 0 999 V2000
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121122 1 0 0 0 0
122123 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039372
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=CC(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2
> <INCHI_KEY>
XLMXBOORKDWPAX-UHFFFAOYSA-N
> <FORMULA>
C75H52O48
> <MOLECULAR_WEIGHT>
1721.1866
> <EXACT_MASS>
1720.16280352
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
151.63810315369565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
6.048901843666666
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.245285805651534
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.547237354008057
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115
> <JCHEM_POLAR_SURFACE_AREA>
810.6000000000006
> <JCHEM_REFRACTIVITY>
389.1655999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039372 (Degalloylrugosin F)HMDB0039372
RDKit 3D
Degalloylrugosin F
175188 0 0 0 0 0 0 0 0999 V2000
-3.9940 -2.2563 3.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 -2.5455 2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -1.5849 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6949 -0.1976 2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 0.2227 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4625 -0.9089 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -1.0170 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 -0.1156 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -2.2336 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 -3.2070 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -4.3227 -1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5431 -5.2841 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -4.4927 -2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -5.5983 -3.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -3.5218 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -3.7162 -2.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 -2.3889 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 -1.4069 -1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -1.5776 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7378 -0.7840 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9135 -2.6108 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0641 -3.4246 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 -2.2359 -2.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9227 -1.4931 -3.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0785 -2.1340 -3.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1888 -3.5056 -3.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3815 -4.0566 -4.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 -4.2364 -3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -5.6345 -3.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8915 -3.6752 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -4.5176 -2.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0582 -0.0292 -3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4105 0.2559 -4.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 0.9860 -2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3175 2.0602 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 2.7296 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 1.9599 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 1.4436 -2.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 0.4296 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 0.5639 -4.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0386 3.0202 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1655 3.8913 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 4.6888 -0.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3323 2.9430 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5809 3.5113 0.4895 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5129 3.4028 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9361 4.6180 1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1750 2.3579 2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1738 2.5649 3.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8429 1.7621 4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7980 2.0350 5.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5433 0.7104 3.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2386 -0.1255 4.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5684 0.4724 2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3375 -0.6533 2.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8934 1.2714 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1061 0.7986 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1862 0.2558 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6890 -0.1473 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9933 -0.0424 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4110 -0.4657 -3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8949 0.4981 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2498 0.6085 -1.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4823 0.9092 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4668 1.4263 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7874 -0.0560 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4101 -1.3132 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6852 0.7326 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4117 1.9619 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 0.7812 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 2.0463 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3381 2.6081 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 3.8938 -0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 5.0773 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 5.6311 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6876 5.9811 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4022 7.3247 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3291 8.2761 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6271 7.8312 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6067 8.7642 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9919 6.5334 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3292 6.2246 1.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0093 5.5829 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5649 4.2356 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2554 3.0802 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0261 1.9327 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0561 1.8981 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3613 3.0225 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8832 1.9284 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0952 0.5194 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1208 -0.8459 3.2333 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8919 -1.7991 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9636 -2.3837 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8174 -3.2499 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9050 -3.8444 1.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6979 0.0174 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1122 2.4116 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6419 3.3932 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2639 2.8304 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2329 0.0439 5.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.5288 0.2889 -2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3602 1.7946 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
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123175 1 0
M END
PDB for HMDB0039372 (Degalloylrugosin F)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 O UNK 0 -9.368 -7.372 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -8.592 -5.820 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.926 -4.712 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -6.263 -4.712 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.598 -6.153 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.263 -7.372 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.926 -7.372 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -14.134 -6.596 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -12.804 -5.820 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.804 -4.268 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -14.134 -3.492 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -7.926 -10.032 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.592 -8.702 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.254 -8.702 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.254 -10.254 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.474 -11.030 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.474 -12.471 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -3.935 -6.153 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.270 -4.712 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.718 -4.712 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.388 -5.488 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.388 -7.151 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -4.822 -0.499 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.602 -0.388 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.270 -2.051 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.935 -3.381 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.598 -3.381 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.263 -2.051 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.263 -0.610 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.926 -0.610 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -12.804 -10.254 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -14.134 -11.030 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -11.474 -1.939 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.474 -3.492 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.254 -4.268 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.254 -5.820 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.474 -6.596 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.474 -7.927 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.804 -8.702 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -14.134 -7.927 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -9.035 4.046 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.594 3.270 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.594 1.828 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.263 1.163 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.932 1.828 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.932 3.270 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.263 4.157 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.263 5.597 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -3.602 4.157 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 0.498 3.048 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.942 3.048 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.942 1.607 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.273 0.831 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.602 1.607 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.602 3.048 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.273 3.824 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.273 5.377 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.942 0.056 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.715 -9.256 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 2.715 -7.705 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.385 -6.929 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.385 -5.488 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.715 -4.712 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 11.695 -4.712 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.715 -3.270 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.046 -2.605 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.046 -1.164 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.715 -0.276 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.715 1.273 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 4.046 1.939 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.046 3.380 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.715 4.157 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 2.715 5.709 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.377 -7.705 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 3.935 -6.929 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.935 -5.488 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 5.377 -4.712 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 5.377 -2.051 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 5.377 -0.276 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 6.707 -1.164 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 8.037 -0.276 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.037 1.273 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 7.261 2.604 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 5.931 3.270 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 5.598 1.939 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 6.595 0.609 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 9.589 1.273 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 10.365 2.604 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 11.917 2.604 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 5.598 6.706 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 7.261 6.706 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 7.261 5.265 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 8.037 3.935 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 9.589 3.935 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 10.365 5.265 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 10.365 6.706 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 12.139 6.706 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 3.492 9.810 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 5.043 9.810 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 5.819 8.480 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 7.372 8.480 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 8.148 9.810 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 9.589 9.810 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 10.365 8.480 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 11.917 8.480 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 12.693 9.810 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 14.134 9.810 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 12.693 12.471 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 11.917 11.141 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 10.365 11.141 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 9.589 12.471 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 5.043 12.360 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 5.819 11.029 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 7.372 11.029 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 8.148 12.360 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.055 -3.270 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 1.385 -2.605 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 1.385 -1.164 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 0.055 -0.276 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 0.165 1.163 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 1.495 1.939 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 1.495 3.380 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 0.165 4.157 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 36 CONECT 3 2 4 CONECT 4 3 5 27 CONECT 5 4 6 18 CONECT 6 5 7 CONECT 7 6 13 CONECT 8 9 CONECT 9 8 10 37 CONECT 10 9 11 34 CONECT 11 10 CONECT 12 13 CONECT 13 7 12 14 CONECT 14 13 15 38 CONECT 15 14 16 CONECT 16 15 17 31 CONECT 17 16 CONECT 18 5 19 CONECT 19 18 20 26 CONECT 20 19 21 CONECT 21 20 22 62 CONECT 22 21 CONECT 23 24 CONECT 24 23 25 54 CONECT 25 24 26 CONECT 26 19 25 27 CONECT 27 4 26 28 CONECT 28 27 29 CONECT 29 28 30 44 CONECT 30 29 CONECT 31 16 32 39 CONECT 32 31 CONECT 33 34 CONECT 34 10 33 35 CONECT 35 34 36 CONECT 36 2 35 37 CONECT 37 9 36 38 CONECT 38 14 37 39 CONECT 39 31 38 40 CONECT 40 39 CONECT 41 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 29 43 45 CONECT 45 44 46 CONECT 46 45 47 49 CONECT 47 42 46 48 CONECT 48 47 CONECT 49 46 CONECT 50 51 CONECT 51 50 52 56 CONECT 52 51 53 58 CONECT 53 52 54 CONECT 54 24 53 55 CONECT 55 54 56 CONECT 56 51 55 57 CONECT 57 56 CONECT 58 52 CONECT 59 60 CONECT 60 59 61 75 CONECT 61 60 62 CONECT 62 21 61 63 CONECT 63 62 64 76 CONECT 64 63 65 CONECT 65 64 66 117 CONECT 66 65 67 CONECT 67 66 68 79 CONECT 68 67 69 118 CONECT 69 68 70 121 CONECT 70 69 71 85 CONECT 71 70 72 CONECT 72 71 73 122 CONECT 73 72 CONECT 74 75 CONECT 75 60 74 76 CONECT 76 63 75 77 CONECT 77 76 CONECT 78 79 CONECT 79 67 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 93 CONECT 84 83 85 CONECT 85 70 84 86 CONECT 86 85 CONECT 87 82 88 CONECT 88 87 89 94 CONECT 89 88 CONECT 90 91 CONECT 91 90 92 101 CONECT 92 91 93 CONECT 93 83 92 94 CONECT 94 88 93 95 CONECT 95 94 96 CONECT 96 95 97 104 CONECT 97 96 CONECT 98 99 CONECT 99 98 100 113 CONECT 100 99 101 CONECT 101 91 100 102 CONECT 102 101 103 114 CONECT 103 102 104 110 CONECT 104 96 103 105 CONECT 105 104 106 CONECT 106 105 107 109 CONECT 107 106 CONECT 108 109 CONECT 109 106 108 110 CONECT 110 103 109 111 CONECT 111 110 CONECT 112 113 CONECT 113 99 112 114 CONECT 114 102 113 115 CONECT 115 114 CONECT 116 117 CONECT 117 65 116 118 CONECT 118 68 117 119 CONECT 119 118 CONECT 120 121 CONECT 121 69 120 122 CONECT 122 72 121 123 CONECT 123 122 MASTER 0 0 0 0 0 0 0 0 123 0 272 0 END 3D PDB for HMDB0039372 (Degalloylrugosin F)COMPND HMDB0039372 HETATM 1 O1 UNL 1 -3.994 -2.256 3.857 1.00 0.00 O HETATM 2 C1 UNL 1 -4.635 -2.546 2.818 1.00 0.00 C HETATM 3 O2 UNL 1 -4.989 -1.585 1.918 1.00 0.00 O HETATM 4 C2 UNL 1 -4.695 -0.198 2.055 1.00 0.00 C HETATM 5 C3 UNL 1 -3.999 0.223 0.794 1.00 0.00 C HETATM 6 O3 UNL 1 -3.462 -0.909 0.124 1.00 0.00 O HETATM 7 C4 UNL 1 -2.176 -1.017 -0.299 1.00 0.00 C HETATM 8 O4 UNL 1 -1.351 -0.116 -0.099 1.00 0.00 O HETATM 9 C5 UNL 1 -1.799 -2.234 -1.013 1.00 0.00 C HETATM 10 C6 UNL 1 -2.796 -3.207 -1.235 1.00 0.00 C HETATM 11 C7 UNL 1 -2.533 -4.323 -1.962 1.00 0.00 C HETATM 12 O5 UNL 1 -3.543 -5.284 -2.175 1.00 0.00 O HETATM 13 C8 UNL 1 -1.284 -4.493 -2.480 1.00 0.00 C HETATM 14 O6 UNL 1 -0.952 -5.598 -3.230 1.00 0.00 O HETATM 15 C9 UNL 1 -0.278 -3.522 -2.262 1.00 0.00 C HETATM 16 O7 UNL 1 0.988 -3.716 -2.809 1.00 0.00 O HETATM 17 C10 UNL 1 -0.536 -2.389 -1.522 1.00 0.00 C HETATM 18 O8 UNL 1 0.409 -1.407 -1.265 1.00 0.00 O HETATM 19 C11 UNL 1 1.776 -1.578 -1.519 1.00 0.00 C HETATM 20 C12 UNL 1 2.373 -0.720 -2.422 1.00 0.00 C HETATM 21 C13 UNL 1 3.738 -0.784 -2.782 1.00 0.00 C HETATM 22 C14 UNL 1 4.518 -1.757 -2.229 1.00 0.00 C HETATM 23 C15 UNL 1 3.913 -2.611 -1.301 1.00 0.00 C HETATM 24 O9 UNL 1 4.702 -3.583 -0.674 1.00 0.00 O HETATM 25 C16 UNL 1 2.559 -2.526 -0.949 1.00 0.00 C HETATM 26 O10 UNL 1 2.064 -3.425 -0.017 1.00 0.00 O HETATM 27 C17 UNL 1 5.838 -2.236 -2.754 1.00 0.00 C HETATM 28 C18 UNL 1 6.923 -1.493 -3.078 1.00 0.00 C HETATM 29 C19 UNL 1 8.079 -2.134 -3.557 1.00 0.00 C HETATM 30 C20 UNL 1 8.189 -3.506 -3.731 1.00 0.00 C HETATM 31 O11 UNL 1 9.382 -4.057 -4.211 1.00 0.00 O HETATM 32 C21 UNL 1 7.092 -4.236 -3.412 1.00 0.00 C HETATM 33 O12 UNL 1 7.103 -5.635 -3.554 1.00 0.00 O HETATM 34 C22 UNL 1 5.891 -3.675 -2.925 1.00 0.00 C HETATM 35 O13 UNL 1 4.939 -4.518 -2.692 1.00 0.00 O HETATM 36 C23 UNL 1 7.058 -0.029 -3.174 1.00 0.00 C HETATM 37 O14 UNL 1 7.410 0.256 -4.447 1.00 0.00 O HETATM 38 O15 UNL 1 6.930 0.986 -2.390 1.00 0.00 O HETATM 39 C24 UNL 1 7.317 2.060 -1.690 1.00 0.00 C HETATM 40 C25 UNL 1 6.011 2.730 -1.224 1.00 0.00 C HETATM 41 C26 UNL 1 4.814 1.960 -1.670 1.00 0.00 C HETATM 42 O16 UNL 1 5.005 1.444 -2.982 1.00 0.00 O HETATM 43 C27 UNL 1 4.153 0.430 -3.512 1.00 0.00 C HETATM 44 O17 UNL 1 3.718 0.564 -4.661 1.00 0.00 O HETATM 45 O18 UNL 1 6.039 3.020 0.140 1.00 0.00 O HETATM 46 C28 UNL 1 7.165 3.891 0.253 1.00 0.00 C HETATM 47 O19 UNL 1 7.289 4.689 -0.862 1.00 0.00 O HETATM 48 C29 UNL 1 8.332 2.943 0.409 1.00 0.00 C HETATM 49 O20 UNL 1 9.581 3.511 0.489 1.00 0.00 O HETATM 50 C30 UNL 1 10.513 3.403 1.451 1.00 0.00 C HETATM 51 O21 UNL 1 10.936 4.618 1.824 1.00 0.00 O HETATM 52 C31 UNL 1 11.175 2.358 2.187 1.00 0.00 C HETATM 53 C32 UNL 1 11.174 2.565 3.594 1.00 0.00 C HETATM 54 C33 UNL 1 11.843 1.762 4.475 1.00 0.00 C HETATM 55 O22 UNL 1 11.798 2.035 5.846 1.00 0.00 O HETATM 56 C34 UNL 1 12.543 0.710 3.977 1.00 0.00 C HETATM 57 O23 UNL 1 13.239 -0.125 4.838 1.00 0.00 O HETATM 58 C35 UNL 1 12.568 0.472 2.626 1.00 0.00 C HETATM 59 O24 UNL 1 13.338 -0.653 2.243 1.00 0.00 O HETATM 60 C36 UNL 1 11.893 1.271 1.677 1.00 0.00 C HETATM 61 C37 UNL 1 12.106 0.799 0.308 1.00 0.00 C HETATM 62 C38 UNL 1 11.186 0.256 -0.579 1.00 0.00 C HETATM 63 C39 UNL 1 11.689 -0.147 -1.831 1.00 0.00 C HETATM 64 C40 UNL 1 12.993 -0.042 -2.217 1.00 0.00 C HETATM 65 O25 UNL 1 13.411 -0.466 -3.487 1.00 0.00 O HETATM 66 C41 UNL 1 13.895 0.498 -1.318 1.00 0.00 C HETATM 67 O26 UNL 1 15.250 0.608 -1.714 1.00 0.00 O HETATM 68 C42 UNL 1 13.482 0.909 -0.090 1.00 0.00 C HETATM 69 O27 UNL 1 14.467 1.426 0.718 1.00 0.00 O HETATM 70 C43 UNL 1 9.787 -0.056 -0.411 1.00 0.00 C HETATM 71 O28 UNL 1 9.410 -1.313 -0.573 1.00 0.00 O HETATM 72 O29 UNL 1 8.685 0.733 -0.100 1.00 0.00 O HETATM 73 C44 UNL 1 8.412 1.962 -0.738 1.00 0.00 C HETATM 74 O30 UNL 1 -4.959 0.781 -0.086 1.00 0.00 O HETATM 75 C45 UNL 1 -5.301 2.046 0.355 1.00 0.00 C HETATM 76 C46 UNL 1 -6.338 2.608 -0.603 1.00 0.00 C HETATM 77 O31 UNL 1 -6.679 3.894 -0.494 1.00 0.00 O HETATM 78 C47 UNL 1 -6.588 5.077 0.045 1.00 0.00 C HETATM 79 O32 UNL 1 -5.425 5.631 0.279 1.00 0.00 O HETATM 80 C48 UNL 1 -7.688 5.981 0.468 1.00 0.00 C HETATM 81 C49 UNL 1 -7.402 7.325 0.720 1.00 0.00 C HETATM 82 C50 UNL 1 -8.329 8.276 1.080 1.00 0.00 C HETATM 83 O33 UNL 1 -7.940 9.589 1.309 1.00 0.00 O HETATM 84 C51 UNL 1 -9.627 7.831 1.190 1.00 0.00 C HETATM 85 O34 UNL 1 -10.607 8.764 1.556 1.00 0.00 O HETATM 86 C52 UNL 1 -9.992 6.533 0.961 1.00 0.00 C HETATM 87 O35 UNL 1 -11.329 6.225 1.111 1.00 0.00 O HETATM 88 C53 UNL 1 -9.009 5.583 0.594 1.00 0.00 C HETATM 89 C54 UNL 1 -9.565 4.236 0.401 1.00 0.00 C HETATM 90 C55 UNL 1 -9.255 3.080 1.100 1.00 0.00 C HETATM 91 C56 UNL 1 -10.026 1.933 0.840 1.00 0.00 C HETATM 92 C57 UNL 1 -11.056 1.898 -0.068 1.00 0.00 C HETATM 93 O36 UNL 1 -11.790 0.722 -0.288 1.00 0.00 O HETATM 94 C58 UNL 1 -11.361 3.022 -0.757 1.00 0.00 C HETATM 95 O37 UNL 1 -12.395 3.054 -1.691 1.00 0.00 O HETATM 96 C59 UNL 1 -10.623 4.183 -0.528 1.00 0.00 C HETATM 97 O38 UNL 1 -10.970 5.302 -1.263 1.00 0.00 O HETATM 98 C60 UNL 1 -8.218 2.865 2.100 1.00 0.00 C HETATM 99 O39 UNL 1 -8.771 2.627 3.277 1.00 0.00 O HETATM 100 O40 UNL 1 -6.872 2.865 2.045 1.00 0.00 O HETATM 101 C61 UNL 1 -5.883 1.928 1.764 1.00 0.00 C HETATM 102 C62 UNL 1 -6.095 0.519 2.133 1.00 0.00 C HETATM 103 O41 UNL 1 -6.951 -0.255 1.331 1.00 0.00 O HETATM 104 C63 UNL 1 -7.981 -0.953 1.987 1.00 0.00 C HETATM 105 O42 UNL 1 -8.121 -0.846 3.233 1.00 0.00 O HETATM 106 C64 UNL 1 -8.892 -1.799 1.267 1.00 0.00 C HETATM 107 C65 UNL 1 -9.964 -2.384 1.884 1.00 0.00 C HETATM 108 C66 UNL 1 -10.817 -3.250 1.196 1.00 0.00 C HETATM 109 O43 UNL 1 -11.905 -3.844 1.809 1.00 0.00 O HETATM 110 C67 UNL 1 -10.571 -3.518 -0.128 1.00 0.00 C HETATM 111 O44 UNL 1 -11.423 -4.380 -0.795 1.00 0.00 O HETATM 112 C68 UNL 1 -9.496 -2.942 -0.775 1.00 0.00 C HETATM 113 O45 UNL 1 -9.251 -3.205 -2.084 1.00 0.00 O HETATM 114 C69 UNL 1 -8.663 -2.078 -0.053 1.00 0.00 C HETATM 115 C70 UNL 1 -5.016 -3.950 2.570 1.00 0.00 C HETATM 116 C71 UNL 1 -5.696 -4.288 1.410 1.00 0.00 C HETATM 117 C72 UNL 1 -6.101 -5.575 1.129 1.00 0.00 C HETATM 118 O46 UNL 1 -6.784 -5.898 -0.047 1.00 0.00 O HETATM 119 C73 UNL 1 -5.816 -6.573 2.048 1.00 0.00 C HETATM 120 O47 UNL 1 -6.202 -7.874 1.818 1.00 0.00 O HETATM 121 C74 UNL 1 -5.139 -6.255 3.210 1.00 0.00 C HETATM 122 O48 UNL 1 -4.872 -7.292 4.107 1.00 0.00 O HETATM 123 C75 UNL 1 -4.751 -4.957 3.454 1.00 0.00 C HETATM 124 H1 UNL 1 -4.096 0.040 2.930 1.00 0.00 H HETATM 125 H2 UNL 1 -3.219 0.993 0.931 1.00 0.00 H HETATM 126 H3 UNL 1 -3.777 -3.066 -0.827 1.00 0.00 H HETATM 127 H4 UNL 1 -4.456 -5.132 -1.782 1.00 0.00 H HETATM 128 H5 UNL 1 -1.627 -6.330 -3.426 1.00 0.00 H HETATM 129 H6 UNL 1 1.169 -4.539 -3.343 1.00 0.00 H HETATM 130 H7 UNL 1 1.698 0.017 -2.893 1.00 0.00 H HETATM 131 H8 UNL 1 4.262 -4.190 -0.007 1.00 0.00 H HETATM 132 H9 UNL 1 1.098 -3.390 0.254 1.00 0.00 H HETATM 133 H10 UNL 1 8.989 -1.582 -3.835 1.00 0.00 H HETATM 134 H11 UNL 1 9.428 -5.044 -4.326 1.00 0.00 H HETATM 135 H12 UNL 1 7.883 -6.144 -3.875 1.00 0.00 H HETATM 136 H13 UNL 1 4.309 -5.201 -2.569 1.00 0.00 H HETATM 137 H14 UNL 1 7.686 2.873 -2.443 1.00 0.00 H HETATM 138 H15 UNL 1 5.886 3.749 -1.703 1.00 0.00 H HETATM 139 H16 UNL 1 4.674 1.137 -0.929 1.00 0.00 H HETATM 140 H17 UNL 1 3.928 2.608 -1.582 1.00 0.00 H HETATM 141 H18 UNL 1 7.009 4.459 1.180 1.00 0.00 H HETATM 142 H19 UNL 1 7.215 5.628 -0.572 1.00 0.00 H HETATM 143 H20 UNL 1 8.112 2.412 1.392 1.00 0.00 H HETATM 144 H21 UNL 1 10.642 3.393 4.051 1.00 0.00 H HETATM 145 H22 UNL 1 11.264 2.830 6.157 1.00 0.00 H HETATM 146 H23 UNL 1 13.233 0.044 5.827 1.00 0.00 H HETATM 147 H24 UNL 1 13.359 -0.934 1.301 1.00 0.00 H HETATM 148 H25 UNL 1 11.028 -0.617 -2.589 1.00 0.00 H HETATM 149 H26 UNL 1 12.739 -0.854 -4.124 1.00 0.00 H HETATM 150 H27 UNL 1 15.529 0.289 -2.632 1.00 0.00 H HETATM 151 H28 UNL 1 14.360 1.795 1.646 1.00 0.00 H HETATM 152 H29 UNL 1 9.355 2.216 -1.378 1.00 0.00 H HETATM 153 H30 UNL 1 -4.398 2.685 0.328 1.00 0.00 H HETATM 154 H31 UNL 1 -5.833 2.475 -1.617 1.00 0.00 H HETATM 155 H32 UNL 1 -7.134 1.838 -0.636 1.00 0.00 H HETATM 156 H33 UNL 1 -6.345 7.647 0.622 1.00 0.00 H HETATM 157 H34 UNL 1 -7.009 9.919 1.224 1.00 0.00 H HETATM 158 H35 UNL 1 -10.353 9.724 1.728 1.00 0.00 H HETATM 159 H36 UNL 1 -11.994 6.910 1.374 1.00 0.00 H HETATM 160 H37 UNL 1 -9.872 0.990 1.401 1.00 0.00 H HETATM 161 H38 UNL 1 -11.547 -0.100 0.230 1.00 0.00 H HETATM 162 H39 UNL 1 -12.656 3.869 -2.219 1.00 0.00 H HETATM 163 H40 UNL 1 -10.596 6.192 -1.337 1.00 0.00 H HETATM 164 H41 UNL 1 -5.008 2.256 2.419 1.00 0.00 H HETATM 165 H42 UNL 1 -6.365 0.451 3.192 1.00 0.00 H HETATM 166 H43 UNL 1 -10.206 -2.201 2.934 1.00 0.00 H HETATM 167 H44 UNL 1 -12.081 -3.630 2.799 1.00 0.00 H HETATM 168 H45 UNL 1 -11.350 -4.652 -1.754 1.00 0.00 H HETATM 169 H46 UNL 1 -8.498 -2.832 -2.623 1.00 0.00 H HETATM 170 H47 UNL 1 -7.836 -1.662 -0.622 1.00 0.00 H HETATM 171 H48 UNL 1 -5.896 -3.468 0.728 1.00 0.00 H HETATM 172 H49 UNL 1 -6.973 -5.143 -0.701 1.00 0.00 H HETATM 173 H50 UNL 1 -6.695 -8.095 0.967 1.00 0.00 H HETATM 174 H51 UNL 1 -4.387 -7.169 4.971 1.00 0.00 H HETATM 175 H52 UNL 1 -4.211 -4.717 4.364 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 115 CONECT 3 4 CONECT 4 5 102 124 CONECT 5 6 74 125 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 126 CONECT 11 12 13 13 CONECT 12 127 CONECT 13 14 15 CONECT 14 128 CONECT 15 16 17 17 CONECT 16 129 CONECT 17 18 CONECT 18 19 CONECT 19 20 20 25 CONECT 20 21 130 CONECT 21 22 22 43 CONECT 22 23 27 CONECT 23 24 25 25 CONECT 24 131 CONECT 25 26 CONECT 26 132 CONECT 27 28 28 34 CONECT 28 29 36 CONECT 29 30 30 133 CONECT 30 31 32 CONECT 31 134 CONECT 32 33 34 34 CONECT 33 135 CONECT 34 35 CONECT 35 136 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 73 137 CONECT 40 41 45 138 CONECT 41 42 139 140 CONECT 42 43 CONECT 43 44 44 CONECT 45 46 CONECT 46 47 48 141 CONECT 47 142 CONECT 48 49 73 143 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 53 60 CONECT 53 54 144 CONECT 54 55 56 56 CONECT 55 145 CONECT 56 57 58 CONECT 57 146 CONECT 58 59 60 60 CONECT 59 147 CONECT 60 61 CONECT 61 62 62 68 CONECT 62 63 70 CONECT 63 64 64 148 CONECT 64 65 66 CONECT 65 149 CONECT 66 67 68 68 CONECT 67 150 CONECT 68 69 CONECT 69 151 CONECT 70 71 71 72 CONECT 72 73 CONECT 73 152 CONECT 74 75 CONECT 75 76 101 153 CONECT 76 77 154 155 CONECT 77 78 CONECT 78 79 79 80 CONECT 80 81 81 88 CONECT 81 82 156 CONECT 82 83 84 84 CONECT 83 157 CONECT 84 85 86 CONECT 85 158 CONECT 86 87 88 88 CONECT 87 159 CONECT 88 89 CONECT 89 90 90 96 CONECT 90 91 98 CONECT 91 92 92 160 CONECT 92 93 94 CONECT 93 161 CONECT 94 95 96 96 CONECT 95 162 CONECT 96 97 CONECT 97 163 CONECT 98 99 99 100 CONECT 100 101 CONECT 101 102 164 CONECT 102 103 165 CONECT 103 104 CONECT 104 105 105 106 CONECT 106 107 107 114 CONECT 107 108 166 CONECT 108 109 110 110 CONECT 109 167 CONECT 110 111 112 CONECT 111 168 CONECT 112 113 114 114 CONECT 113 169 CONECT 114 170 CONECT 115 116 116 123 CONECT 116 117 171 CONECT 117 118 119 119 CONECT 118 172 CONECT 119 120 121 CONECT 120 173 CONECT 121 122 123 123 CONECT 122 174 CONECT 123 175 END SMILES for HMDB0039372 (Degalloylrugosin F)OC1OC2COC(=O)C3=CC(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 INCHI for HMDB0039372 (Degalloylrugosin F)InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2 3D Structure for HMDB0039372 (Degalloylrugosin F) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H52O48 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1721.1866 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1720.16280352 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11(16),12,14,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=CC(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-18(7-29(82)48(92)55(40)99)69(106)117-59-34(12-112-68(21)105)115-74(111)63-61(59)120-71(108)19-8-30(83)46(90)53(97)38(19)39-20(72(109)121-63)9-31(84)47(91)54(39)98/h1-11,34-35,59-64,74-101,111H,12-13H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XLMXBOORKDWPAX-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018934 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16174838 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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