Showing metabocard for Eugeniflorin D1 (HMDB0030497)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:37:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:34 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0030497 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Eugeniflorin D1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Eugeniflorin D1 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. Based on a literature review a significant number of articles have been published on Eugeniflorin D1. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0030497 (Eugeniflorin D1)
Mrv0541 09111213372D
123136 0 0 0 0 999 V2000
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5.3498 4.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0262 4.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 3.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 3.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0030497 (Eugeniflorin D1)HMDB0030497
RDKit 3D
Eugeniflorin D1
175188 0 0 0 0 0 0 0 0999 V2000
-3.1763 -3.0901 2.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0030497 (Eugeniflorin D1)
Mrv0541 09111213372D
123136 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0030497
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)OC6COC(=O)C7=C(C(O)=C(O)C(OC8=C(C=C(O)C(O)=C8O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)=C7)C1=C(C=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC=C(O)C(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2
> <INCHI_KEY>
RZGKUVZIVMMAMQ-UHFFFAOYSA-N
> <FORMULA>
C75H52O48
> <MOLECULAR_WEIGHT>
1721.1866
> <EXACT_MASS>
1720.16280352
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
150.75893793074795
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
7.255528986333332
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.0791117935910215
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.328692490767351
> <JCHEM_PKA_STRONGEST_BASIC>
-4.330367883440446
> <JCHEM_POLAR_SURFACE_AREA>
799.6000000000006
> <JCHEM_REFRACTIVITY>
388.2892999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0030497 (Eugeniflorin D1)HMDB0030497
RDKit 3D
Eugeniflorin D1
175188 0 0 0 0 0 0 0 0999 V2000
-3.1763 -3.0901 2.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0796 3.1974 2.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 4.4989 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0274 5.3211 3.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 4.7673 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 4.6948 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9358 5.0004 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 5.3685 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4735 5.7000 -2.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.3699 7.0072 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 7.9999 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.0718 0.2600 2.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2524 1.0135 2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1521 1.1663 3.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3137 1.9222 3.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9068 0.5672 4.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8431 0.7496 5.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
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123175 1 0
M END
PDB for HMDB0030497 (Eugeniflorin D1)HEADER PROTEIN 11-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-12 0 HETATM 1 O UNK 0 -8.449 -9.837 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -7.113 -9.117 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.772 -9.837 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.772 -11.280 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 9.986 7.883 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 8.753 8.496 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.516 7.883 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.516 6.335 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.753 5.512 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 9.986 6.335 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 9.986 10.767 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 8.753 10.040 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 7.516 10.767 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 7.516 12.311 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 6.072 10.040 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.072 8.496 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.218 8.086 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.459 7.263 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 7.516 1.900 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 7.516 0.364 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.753 -0.364 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.753 -1.907 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.986 -2.628 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 7.516 -4.068 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 7.516 -2.628 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.072 -1.907 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.072 -0.364 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.838 0.364 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.731 1.800 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 9.986 3.348 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.753 4.068 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.516 3.348 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.072 4.068 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.072 5.512 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.041 4.892 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 4.838 3.551 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 9.986 0.364 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 1.023 12.001 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 1.023 10.457 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.360 9.737 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 3.700 10.457 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.448 10.457 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.214 9.737 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.214 8.289 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.023 7.466 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.360 8.289 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.681 9.117 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.448 8.186 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.271 7.263 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 5.148 -4.171 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 3.601 -3.248 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.050 -2.007 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 1.954 -0.153 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.847 -4.278 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.137 -4.278 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.137 -5.715 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.758 -7.055 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 4.838 -6.335 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 3.391 -6.335 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.934 -3.141 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.030 -2.007 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.371 -3.141 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.371 -2.007 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.611 -3.248 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.611 -4.792 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 5.965 -10.867 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 4.631 -10.040 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.631 -8.496 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.391 -7.883 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.050 -8.603 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.050 -10.147 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 0.513 -11.077 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 3.391 -10.867 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 3.391 -12.311 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -1.640 4.631 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.068 3.551 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 1.437 3.551 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 2.877 4.892 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.981 6.025 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 4.118 5.922 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -5.876 7.056 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.876 5.512 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.642 4.892 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.642 3.348 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.021 2.211 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.021 0.667 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -8.557 5.512 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -7.316 4.892 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.316 3.348 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.876 2.521 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -5.876 1.084 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.876 -0.364 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.642 -1.084 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.642 -2.628 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.876 -3.348 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.772 -6.853 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.113 -7.573 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -8.449 -6.853 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -8.557 2.521 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -8.557 -0.364 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -7.316 -1.084 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -7.316 -2.628 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.557 -3.348 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -4.535 -9.117 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -4.535 -7.573 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.401 -7.573 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.577 -8.913 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 1.437 4.785 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 1.437 5.822 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.068 5.922 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.301 4.785 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -3.301 3.451 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -4.367 8.086 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -4.296 9.369 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -5.982 8.079 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -5.982 9.619 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -7.316 10.389 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -8.649 9.619 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -8.649 8.079 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -7.316 7.309 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 -7.316 11.929 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -9.986 10.389 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 -9.986 7.309 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 97 CONECT 3 2 4 104 CONECT 4 3 CONECT 5 6 CONECT 6 5 7 12 CONECT 7 6 8 16 CONECT 8 7 9 34 CONECT 9 8 10 31 CONECT 10 9 CONECT 11 12 CONECT 12 6 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 7 15 17 CONECT 17 16 18 108 CONECT 18 17 CONECT 19 20 32 CONECT 20 19 21 27 CONECT 21 20 22 37 CONECT 22 21 23 25 CONECT 23 22 CONECT 24 25 CONECT 25 22 24 26 CONECT 26 25 27 CONECT 27 20 26 28 CONECT 28 27 29 53 CONECT 29 28 CONECT 30 31 CONECT 31 9 30 32 CONECT 32 19 31 33 CONECT 33 32 34 CONECT 34 8 33 35 CONECT 35 34 36 80 CONECT 36 35 CONECT 37 21 CONECT 38 39 CONECT 39 38 40 43 CONECT 40 39 41 46 CONECT 41 40 CONECT 42 43 CONECT 43 39 42 44 CONECT 44 43 45 48 CONECT 45 44 46 CONECT 46 40 45 CONECT 47 48 CONECT 48 44 47 49 CONECT 49 48 110 CONECT 50 51 CONECT 51 50 52 54 CONECT 52 51 53 61 CONECT 53 28 52 CONECT 54 51 55 CONECT 55 54 56 62 CONECT 56 55 57 CONECT 57 56 106 CONECT 58 59 CONECT 59 58 60 69 CONECT 60 59 61 CONECT 61 52 60 62 CONECT 62 55 61 63 CONECT 63 62 64 CONECT 64 63 65 94 CONECT 65 64 CONECT 66 67 CONECT 67 66 68 73 CONECT 68 67 69 CONECT 69 59 68 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 67 71 74 CONECT 74 73 CONECT 75 76 113 CONECT 76 75 77 111 CONECT 77 76 78 CONECT 78 77 79 109 CONECT 79 78 80 CONECT 80 35 79 CONECT 81 82 CONECT 82 81 83 88 CONECT 83 82 84 CONECT 84 83 85 90 CONECT 85 84 86 112 CONECT 86 85 CONECT 87 88 CONECT 88 82 87 89 CONECT 89 88 90 99 CONECT 90 84 89 91 CONECT 91 90 92 CONECT 92 91 93 101 CONECT 93 92 94 CONECT 94 64 93 95 CONECT 95 94 96 102 CONECT 96 95 97 105 CONECT 97 2 96 98 CONECT 98 97 CONECT 99 89 CONECT 100 101 CONECT 101 92 100 102 CONECT 102 95 101 103 CONECT 103 102 CONECT 104 3 105 CONECT 105 96 104 106 CONECT 106 57 105 107 CONECT 107 106 CONECT 108 17 109 CONECT 109 78 108 110 CONECT 110 49 109 111 CONECT 111 76 110 112 CONECT 112 85 111 CONECT 113 75 114 115 CONECT 114 113 CONECT 115 113 116 120 CONECT 116 115 117 CONECT 117 116 118 121 CONECT 118 117 119 122 CONECT 119 118 120 123 CONECT 120 115 119 CONECT 121 117 CONECT 122 118 CONECT 123 119 MASTER 0 0 0 0 0 0 0 0 123 0 272 0 END 3D PDB for HMDB0030497 (Eugeniflorin D1)COMPND HMDB0030497 HETATM 1 O1 UNL 1 -3.176 -3.090 2.948 1.00 0.00 O HETATM 2 C1 UNL 1 -3.913 -2.159 2.570 1.00 0.00 C HETATM 3 O2 UNL 1 -3.351 -1.144 1.764 1.00 0.00 O HETATM 4 C2 UNL 1 -1.985 -1.255 1.439 1.00 0.00 C HETATM 5 O3 UNL 1 -1.380 -0.242 2.242 1.00 0.00 O HETATM 6 C3 UNL 1 -1.893 0.953 1.951 1.00 0.00 C HETATM 7 C4 UNL 1 -1.224 2.055 2.695 1.00 0.00 C HETATM 8 O4 UNL 1 -2.080 3.197 2.804 1.00 0.00 O HETATM 9 C5 UNL 1 -1.686 4.499 2.503 1.00 0.00 C HETATM 10 O5 UNL 1 -2.027 5.321 3.468 1.00 0.00 O HETATM 11 C6 UNL 1 -0.976 4.767 1.208 1.00 0.00 C HETATM 12 C7 UNL 1 0.374 4.695 1.004 1.00 0.00 C HETATM 13 C8 UNL 1 0.936 5.000 -0.267 1.00 0.00 C HETATM 14 C9 UNL 1 0.087 5.369 -1.300 1.00 0.00 C HETATM 15 O6 UNL 1 0.473 5.700 -2.612 1.00 0.00 O HETATM 16 C10 UNL 1 -1.282 5.453 -1.144 1.00 0.00 C HETATM 17 O7 UNL 1 -2.099 5.830 -2.233 1.00 0.00 O HETATM 18 C11 UNL 1 -1.797 5.154 0.102 1.00 0.00 C HETATM 19 C12 UNL 1 -3.275 5.330 0.141 1.00 0.00 C HETATM 20 C13 UNL 1 -4.229 4.400 0.450 1.00 0.00 C HETATM 21 C14 UNL 1 -5.567 4.812 0.440 1.00 0.00 C HETATM 22 C15 UNL 1 -5.965 6.094 0.134 1.00 0.00 C HETATM 23 O8 UNL 1 -7.306 6.438 0.145 1.00 0.00 O HETATM 24 C16 UNL 1 -4.972 6.988 -0.172 1.00 0.00 C HETATM 25 O9 UNL 1 -5.379 8.305 -0.490 1.00 0.00 O HETATM 26 C17 UNL 1 -3.636 6.669 -0.184 1.00 0.00 C HETATM 27 O10 UNL 1 -2.775 7.671 -0.500 1.00 0.00 O HETATM 28 C18 UNL 1 -4.018 2.947 0.733 1.00 0.00 C HETATM 29 O11 UNL 1 -4.993 2.402 1.399 1.00 0.00 O HETATM 30 O12 UNL 1 -2.894 2.382 0.282 1.00 0.00 O HETATM 31 C19 UNL 1 -2.028 1.328 0.507 1.00 0.00 C HETATM 32 C20 UNL 1 -2.212 0.236 -0.472 1.00 0.00 C HETATM 33 O13 UNL 1 -3.524 0.047 -0.973 1.00 0.00 O HETATM 34 C21 UNL 1 -3.712 -0.096 -2.350 1.00 0.00 C HETATM 35 O14 UNL 1 -2.690 -0.073 -3.102 1.00 0.00 O HETATM 36 C22 UNL 1 -5.016 -0.258 -2.953 1.00 0.00 C HETATM 37 C23 UNL 1 -5.166 -0.396 -4.324 1.00 0.00 C HETATM 38 C24 UNL 1 -6.399 -0.561 -4.905 1.00 0.00 C HETATM 39 C25 UNL 1 -7.524 -0.594 -4.129 1.00 0.00 C HETATM 40 O15 UNL 1 -8.774 -0.764 -4.729 1.00 0.00 O HETATM 41 C26 UNL 1 -7.423 -0.459 -2.759 1.00 0.00 C HETATM 42 O16 UNL 1 -8.592 -0.495 -2.027 1.00 0.00 O HETATM 43 C27 UNL 1 -6.183 -0.295 -2.195 1.00 0.00 C HETATM 44 O17 UNL 1 -6.053 -0.157 -0.809 1.00 0.00 O HETATM 45 C28 UNL 1 -1.579 -1.032 0.061 1.00 0.00 C HETATM 46 O18 UNL 1 -1.562 -2.070 -0.817 1.00 0.00 O HETATM 47 C29 UNL 1 -2.208 -3.210 -1.080 1.00 0.00 C HETATM 48 O19 UNL 1 -2.395 -3.468 -2.348 1.00 0.00 O HETATM 49 C30 UNL 1 -2.758 -4.246 -0.179 1.00 0.00 C HETATM 50 C31 UNL 1 -4.167 -4.332 -0.188 1.00 0.00 C HETATM 51 C32 UNL 1 -4.884 -5.199 0.601 1.00 0.00 C HETATM 52 O20 UNL 1 -6.254 -5.255 0.562 1.00 0.00 O HETATM 53 C33 UNL 1 -4.175 -6.019 1.441 1.00 0.00 C HETATM 54 O21 UNL 1 -4.843 -6.927 2.280 1.00 0.00 O HETATM 55 C34 UNL 1 -2.809 -5.948 1.461 1.00 0.00 C HETATM 56 O22 UNL 1 -2.171 -6.829 2.360 1.00 0.00 O HETATM 57 C35 UNL 1 -2.044 -5.066 0.653 1.00 0.00 C HETATM 58 O23 UNL 1 -0.689 -5.186 0.835 1.00 0.00 O HETATM 59 C36 UNL 1 0.477 -4.972 0.147 1.00 0.00 C HETATM 60 C37 UNL 1 1.040 -3.780 -0.281 1.00 0.00 C HETATM 61 C38 UNL 1 2.225 -3.727 -0.989 1.00 0.00 C HETATM 62 C39 UNL 1 2.944 -4.925 -1.277 1.00 0.00 C HETATM 63 C40 UNL 1 2.382 -6.140 -0.856 1.00 0.00 C HETATM 64 O24 UNL 1 2.935 -7.390 -1.107 1.00 0.00 O HETATM 65 C41 UNL 1 1.188 -6.154 -0.165 1.00 0.00 C HETATM 66 O25 UNL 1 0.713 -7.420 0.222 1.00 0.00 O HETATM 67 C42 UNL 1 4.368 -5.040 -1.693 1.00 0.00 C HETATM 68 C43 UNL 1 5.027 -4.587 -2.809 1.00 0.00 C HETATM 69 C44 UNL 1 6.367 -5.051 -3.011 1.00 0.00 C HETATM 70 C45 UNL 1 7.020 -5.894 -2.167 1.00 0.00 C HETATM 71 O26 UNL 1 8.341 -6.297 -2.458 1.00 0.00 O HETATM 72 C46 UNL 1 6.394 -6.338 -1.062 1.00 0.00 C HETATM 73 O27 UNL 1 7.040 -7.196 -0.180 1.00 0.00 O HETATM 74 C47 UNL 1 5.099 -5.923 -0.825 1.00 0.00 C HETATM 75 O28 UNL 1 4.596 -6.434 0.354 1.00 0.00 O HETATM 76 C48 UNL 1 4.663 -3.618 -3.850 1.00 0.00 C HETATM 77 O29 UNL 1 4.494 -4.228 -5.003 1.00 0.00 O HETATM 78 O30 UNL 1 4.523 -2.268 -3.655 1.00 0.00 O HETATM 79 C49 UNL 1 4.676 -1.040 -4.080 1.00 0.00 C HETATM 80 C50 UNL 1 4.643 -0.001 -3.005 1.00 0.00 C HETATM 81 O31 UNL 1 5.911 0.625 -2.872 1.00 0.00 O HETATM 82 C51 UNL 1 5.629 1.835 -2.263 1.00 0.00 C HETATM 83 O32 UNL 1 6.712 2.268 -1.473 1.00 0.00 O HETATM 84 C52 UNL 1 4.308 1.885 -1.527 1.00 0.00 C HETATM 85 O33 UNL 1 3.301 2.613 -2.183 1.00 0.00 O HETATM 86 C53 UNL 1 3.541 3.887 -2.748 1.00 0.00 C HETATM 87 O34 UNL 1 3.241 4.033 -3.977 1.00 0.00 O HETATM 88 C54 UNL 1 4.113 5.017 -1.985 1.00 0.00 C HETATM 89 C55 UNL 1 5.308 5.567 -2.360 1.00 0.00 C HETATM 90 C56 UNL 1 5.960 6.552 -1.660 1.00 0.00 C HETATM 91 O35 UNL 1 7.172 7.053 -2.108 1.00 0.00 O HETATM 92 C57 UNL 1 5.370 7.007 -0.516 1.00 0.00 C HETATM 93 O36 UNL 1 5.986 8.000 0.224 1.00 0.00 O HETATM 94 C58 UNL 1 4.144 6.464 -0.109 1.00 0.00 C HETATM 95 O37 UNL 1 3.628 7.006 1.090 1.00 0.00 O HETATM 96 C59 UNL 1 3.464 5.485 -0.783 1.00 0.00 C HETATM 97 O38 UNL 1 2.279 4.934 -0.462 1.00 0.00 O HETATM 98 C60 UNL 1 3.978 0.623 -0.821 1.00 0.00 C HETATM 99 O39 UNL 1 4.595 0.561 0.416 1.00 0.00 O HETATM 100 C61 UNL 1 4.182 0.149 1.621 1.00 0.00 C HETATM 101 O40 UNL 1 3.049 -0.322 1.737 1.00 0.00 O HETATM 102 C62 UNL 1 5.072 0.260 2.800 1.00 0.00 C HETATM 103 C63 UNL 1 6.252 1.014 2.647 1.00 0.00 C HETATM 104 C64 UNL 1 7.152 1.166 3.681 1.00 0.00 C HETATM 105 O41 UNL 1 8.314 1.922 3.510 1.00 0.00 O HETATM 106 C65 UNL 1 6.907 0.567 4.912 1.00 0.00 C HETATM 107 O42 UNL 1 7.843 0.750 5.921 1.00 0.00 O HETATM 108 C66 UNL 1 5.757 -0.169 5.060 1.00 0.00 C HETATM 109 O43 UNL 1 5.487 -0.772 6.263 1.00 0.00 O HETATM 110 C67 UNL 1 4.849 -0.315 4.000 1.00 0.00 C HETATM 111 C68 UNL 1 4.391 -0.640 -1.666 1.00 0.00 C HETATM 112 O44 UNL 1 3.502 -1.598 -1.689 1.00 0.00 O HETATM 113 C69 UNL 1 2.604 -2.515 -1.836 1.00 0.00 C HETATM 114 O45 UNL 1 1.918 -2.261 -3.011 1.00 0.00 O HETATM 115 C70 UNL 1 -5.325 -2.100 2.940 1.00 0.00 C HETATM 116 C71 UNL 1 -6.108 -1.042 2.543 1.00 0.00 C HETATM 117 C72 UNL 1 -7.431 -1.003 2.909 1.00 0.00 C HETATM 118 O46 UNL 1 -8.224 0.047 2.518 1.00 0.00 O HETATM 119 C73 UNL 1 -7.938 -2.023 3.665 1.00 0.00 C HETATM 120 O47 UNL 1 -9.265 -1.978 4.029 1.00 0.00 O HETATM 121 C74 UNL 1 -7.159 -3.104 4.078 1.00 0.00 C HETATM 122 O48 UNL 1 -7.716 -4.110 4.843 1.00 0.00 O HETATM 123 C75 UNL 1 -5.843 -3.124 3.701 1.00 0.00 C HETATM 124 H1 UNL 1 -1.512 -2.182 1.855 1.00 0.00 H HETATM 125 H2 UNL 1 -2.971 0.952 2.340 1.00 0.00 H HETATM 126 H3 UNL 1 -0.287 2.296 2.180 1.00 0.00 H HETATM 127 H4 UNL 1 -0.956 1.793 3.735 1.00 0.00 H HETATM 128 H5 UNL 1 1.173 4.357 1.778 1.00 0.00 H HETATM 129 H6 UNL 1 1.394 5.728 -2.941 1.00 0.00 H HETATM 130 H7 UNL 1 -1.711 6.037 -3.116 1.00 0.00 H HETATM 131 H8 UNL 1 -6.370 4.097 0.681 1.00 0.00 H HETATM 132 H9 UNL 1 -8.021 5.747 0.376 1.00 0.00 H HETATM 133 H10 UNL 1 -4.701 8.998 -0.726 1.00 0.00 H HETATM 134 H11 UNL 1 -1.793 7.721 -0.523 1.00 0.00 H HETATM 135 H12 UNL 1 -0.977 1.734 0.243 1.00 0.00 H HETATM 136 H13 UNL 1 -1.538 0.417 -1.410 1.00 0.00 H HETATM 137 H14 UNL 1 -4.281 -0.375 -4.943 1.00 0.00 H HETATM 138 H15 UNL 1 -6.487 -0.675 -5.992 1.00 0.00 H HETATM 139 H16 UNL 1 -8.841 -0.854 -5.739 1.00 0.00 H HETATM 140 H17 UNL 1 -8.667 -0.426 -1.046 1.00 0.00 H HETATM 141 H18 UNL 1 -6.843 -0.169 -0.218 1.00 0.00 H HETATM 142 H19 UNL 1 -0.437 -0.745 0.145 1.00 0.00 H HETATM 143 H20 UNL 1 -4.801 -3.723 -0.852 1.00 0.00 H HETATM 144 H21 UNL 1 -6.795 -5.868 1.119 1.00 0.00 H HETATM 145 H22 UNL 1 -4.397 -7.549 2.907 1.00 0.00 H HETATM 146 H23 UNL 1 -1.159 -6.823 2.431 1.00 0.00 H HETATM 147 H24 UNL 1 0.561 -2.829 0.200 1.00 0.00 H HETATM 148 H25 UNL 1 3.699 -7.553 -1.690 1.00 0.00 H HETATM 149 H26 UNL 1 1.184 -8.247 0.035 1.00 0.00 H HETATM 150 H27 UNL 1 6.934 -4.783 -3.912 1.00 0.00 H HETATM 151 H28 UNL 1 8.796 -6.943 -1.797 1.00 0.00 H HETATM 152 H29 UNL 1 6.631 -7.563 0.642 1.00 0.00 H HETATM 153 H30 UNL 1 3.895 -5.883 0.938 1.00 0.00 H HETATM 154 H31 UNL 1 5.508 -0.796 -4.836 1.00 0.00 H HETATM 155 H32 UNL 1 3.774 -0.757 -4.743 1.00 0.00 H HETATM 156 H33 UNL 1 3.874 0.786 -3.224 1.00 0.00 H HETATM 157 H34 UNL 1 5.547 2.584 -3.071 1.00 0.00 H HETATM 158 H35 UNL 1 7.449 1.583 -1.520 1.00 0.00 H HETATM 159 H36 UNL 1 4.569 2.607 -0.649 1.00 0.00 H HETATM 160 H37 UNL 1 5.844 5.266 -3.283 1.00 0.00 H HETATM 161 H38 UNL 1 7.652 7.770 -1.591 1.00 0.00 H HETATM 162 H39 UNL 1 5.635 8.400 1.076 1.00 0.00 H HETATM 163 H40 UNL 1 2.764 6.711 1.493 1.00 0.00 H HETATM 164 H41 UNL 1 2.914 0.452 -0.714 1.00 0.00 H HETATM 165 H42 UNL 1 6.424 1.471 1.700 1.00 0.00 H HETATM 166 H43 UNL 1 8.951 2.033 4.267 1.00 0.00 H HETATM 167 H44 UNL 1 7.768 0.355 6.845 1.00 0.00 H HETATM 168 H45 UNL 1 6.044 -0.727 7.079 1.00 0.00 H HETATM 169 H46 UNL 1 3.941 -0.908 4.135 1.00 0.00 H HETATM 170 H47 UNL 1 5.376 -0.996 -1.286 1.00 0.00 H HETATM 171 H48 UNL 1 -5.726 -0.224 1.952 1.00 0.00 H HETATM 172 H49 UNL 1 -9.197 0.171 2.722 1.00 0.00 H HETATM 173 H50 UNL 1 -9.737 -2.668 4.584 1.00 0.00 H HETATM 174 H51 UNL 1 -7.145 -4.874 5.134 1.00 0.00 H HETATM 175 H52 UNL 1 -5.179 -3.942 3.979 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 115 CONECT 3 4 CONECT 4 5 45 124 CONECT 5 6 CONECT 6 7 31 125 CONECT 7 8 126 127 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 18 CONECT 12 13 128 CONECT 13 14 14 97 CONECT 14 15 16 CONECT 15 129 CONECT 16 17 18 18 CONECT 17 130 CONECT 18 19 CONECT 19 20 20 26 CONECT 20 21 28 CONECT 21 22 22 131 CONECT 22 23 24 CONECT 23 132 CONECT 24 25 26 26 CONECT 25 133 CONECT 26 27 CONECT 27 134 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 135 CONECT 32 33 45 136 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 37 43 CONECT 37 38 137 CONECT 38 39 39 138 CONECT 39 40 41 CONECT 40 139 CONECT 41 42 43 43 CONECT 42 140 CONECT 43 44 CONECT 44 141 CONECT 45 46 142 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 50 57 CONECT 50 51 143 CONECT 51 52 53 53 CONECT 52 144 CONECT 53 54 55 CONECT 54 145 CONECT 55 56 57 57 CONECT 56 146 CONECT 57 58 CONECT 58 59 CONECT 59 60 60 65 CONECT 60 61 147 CONECT 61 62 62 113 CONECT 62 63 67 CONECT 63 64 65 65 CONECT 64 148 CONECT 65 66 CONECT 66 149 CONECT 67 68 68 74 CONECT 68 69 76 CONECT 69 70 70 150 CONECT 70 71 72 CONECT 71 151 CONECT 72 73 74 74 CONECT 73 152 CONECT 74 75 CONECT 75 153 CONECT 76 77 77 78 CONECT 78 79 CONECT 79 80 154 155 CONECT 80 81 111 156 CONECT 81 82 CONECT 82 83 84 157 CONECT 83 158 CONECT 84 85 98 159 CONECT 85 86 CONECT 86 87 87 88 CONECT 88 89 89 96 CONECT 89 90 160 CONECT 90 91 92 92 CONECT 91 161 CONECT 92 93 94 CONECT 93 162 CONECT 94 95 96 96 CONECT 95 163 CONECT 96 97 CONECT 98 99 111 164 CONECT 99 100 CONECT 100 101 101 102 CONECT 102 103 103 110 CONECT 103 104 165 CONECT 104 105 106 106 CONECT 105 166 CONECT 106 107 108 CONECT 107 167 CONECT 108 109 110 110 CONECT 109 168 CONECT 110 169 CONECT 111 112 170 CONECT 112 113 CONECT 113 114 114 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 HMDB0030497 (Eugeniflorin D1)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)OC6COC(=O)C7=C(C(O)=C(O)C(OC8=C(C=C(O)C(O)=C8O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)=C7)C1=C(C=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC=C(O)C(O)=C1O INCHI for HMDB0030497 (Eugeniflorin D1)InChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2 3D Structure for HMDB0030497 (Eugeniflorin D1) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H52O48 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1721.1866 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1720.16280352 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.3¹⁴,²⁵.2²⁴,²⁷.1¹¹,¹⁵.0³,⁸.0¹⁸,²³.0²⁹,³⁴.0⁴⁰,⁵⁷.0⁴⁴,⁴⁹.0⁵⁰,⁵⁴]tetrahexaconta-1(52),3,5,7,18(23),19,21,24,26,29(34),30,32,44(49),45,47,50,53,59-octadecaen-12-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 189302-95-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)OC6COC(=O)C7=C(C(O)=C(O)C(OC8=C(C=C(O)C(O)=C8O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)=C7)C1=C(C=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC=C(O)C(O)=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RZGKUVZIVMMAMQ-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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| 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 | FDB002366 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 74886377 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751034 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1820471 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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