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Showing metabocard for Acutissimin A (HMDB0039207)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:35:20 UTC
Update Date2022-03-07 02:56:07 UTC
HMDB IDHMDB0039207
Secondary Accession Numbers
  • HMDB39207
Metabolite Identification
Common NameAcutissimin A
DescriptionAcutissimin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Acutissimin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, acutissimin a has been detected, but not quantified in, a few different foods, such as european chestnuts, guava, and nuts. This could make acutissimin a a potential biomarker for the consumption of these foods. In separate studies this phenolic compound has been shown to be 250 times more effective than the pharmaceutical drug Etoposide in stopping the growth of cancerous tumors. Acutissimin A is a flavono-ellagitannin, a type of tannin formed from the linking of a flavonoid with an ellagitannin. In 2003, scientists at Institut Européen de Chimie et Biologie in Pessac, France found that when the oak tannin vescalagin interacts with a flavanoid in wine acutissimin A is created.
Structure
Data?1563863333
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039207 (Acutissimin A)


  Mrv0541 09121200352D          

 87 98  0  0  0  0            999 V2000
   -1.2371   -4.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8870   -3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1002   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -3.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1002   -4.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0039207 (Acutissimin A)

HMDB0039207
     RDKit          3D
Acutissimin A
125136  0  0  0  0  0  0  0  0999 V2000
   -4.9353   -0.2075    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.2571    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.0600    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.8147    2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.4165    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.5846    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.5978    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    2.1486    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    4.0191    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    4.1698    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    5.3473    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    5.4594    1.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    6.4519    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    7.6853    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    6.3798    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    7.5889    1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    5.1667    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    5.4522    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    6.7674    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    7.6546    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    7.2987    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    8.6107    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    6.4995    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    7.0686    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    5.2349    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    4.6459    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.1374    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.5205    1.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7683   -0.0457    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.6569   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.8372   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0461   -3.2179   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -3.8777   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -5.1648   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -5.7348   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.8693    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -7.1653    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -5.2521    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -6.0055    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -3.9441    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -3.5983    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -2.4472    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878   -2.3477    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011   -3.3210    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5704   -3.1583    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -4.4600    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441   -5.4830   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -4.6045   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -5.7910   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.0338   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.2985   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    3.4136   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    4.2488   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    3.2769   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039207 (Acutissimin A)


  Mrv0541 09121200352D          

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M  END
> <DATABASE_ID>
HMDB0039207

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C2OC1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2

> <INCHI_KEY>
DRHVFLXLYQESEQ-UHFFFAOYSA-N

> <FORMULA>
C56H38O31

> <MOLECULAR_WEIGHT>
1206.8823

> <EXACT_MASS>
1206.139704498

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
106.8501742817099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.265567724333334

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.575685965652072

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.152492371373074

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176142614261178

> <JCHEM_POLAR_SURFACE_AREA>
545.3300000000002

> <JCHEM_REFRACTIVITY>
283.9873

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039207 (Acutissimin A)

HMDB0039207
     RDKit          3D
Acutissimin A
125136  0  0  0  0  0  0  0  0999 V2000
   -4.9353   -0.2075    1.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -1.2571    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.0600    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.8147    2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.4165    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.5846    1.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    2.5978    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    2.1486    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    4.0191    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    4.1698    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    5.3473    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1991    5.4594    1.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    6.4519    1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478    7.6853    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    6.3798    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    7.5889    1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    5.1667    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    5.4522    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969    6.7674    1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    7.6546    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    7.2987    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    8.6107    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    6.4995    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    7.0686    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    5.2349    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    4.6459    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    3.1374    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.5205    1.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    2.3105    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    1.1870   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.0457    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.6569   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.8372   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -1.7135   -2.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -3.2179   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -3.8777   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -5.1648   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -5.7348   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -5.8693    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -7.1653    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -5.2521    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -6.0055    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -3.9441    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -3.5983    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026   -2.4472    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878   -2.3477    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2011   -3.3210    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5704   -3.1583    0.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757   -4.4600    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5441   -5.4830   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264   -4.6045   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -5.7910   -0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    1.0338   -1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    2.2985   -2.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    3.4136   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    4.2488   -1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    3.2769   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    4.2738   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    4.1325   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    5.1723    0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.9623   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.8167   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.9693   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.7961   -1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    2.1369   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    0.8439   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -0.0348   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.3255   -3.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235    1.5586   -4.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -0.5142   -4.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.7560   -4.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -2.5659   -5.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -2.1171   -3.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -1.2485   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -1.7582   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -2.3951   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -3.2883    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -3.5528    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -4.3459    2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -4.9044    2.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -5.7255    4.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -4.6608    2.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -5.2390    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -3.8520    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -3.1347   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -2.4306   -1.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -3.4013   -2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.4532    3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8048    3.3227    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164    4.6141    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8721    9.2373    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2047   -4.1280   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7789   -3.8850   -3.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
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  9 10  2  0
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 25 26  2  0
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 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 30 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
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 57 58  2  0
 58 59  1  0
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 61 62  1  0
 61 63  1  0
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 63 65  2  0
 65 66  1  0
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 68 69  1  0
 68 70  1  0
 70 71  2  0
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 51 44  1  0
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 17  9  1  0
 26 18  1  0
 58 25  1  0
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 83120  1  0
 84121  1  0
 85122  1  0
 86123  1  0
 87124  1  0
 87125  1  0
M  END
Download

PDB for HMDB0039207 (Acutissimin A)

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      -2.309  -9.193   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.034  -7.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.574  -7.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.389  -6.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.929  -6.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.654  -5.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.193  -5.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.008  -6.567   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.548  -6.567   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.574  -9.193   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.654  -9.193   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.654  -7.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.193  -7.834   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.008  -9.193   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.494  -6.567   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.309  -6.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.034  -5.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.574  -5.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.664  -3.577   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.306  -2.853   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.947  -7.834   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.947  -6.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.679  -5.479   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.110   8.921   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.385   7.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.845   7.653   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.845   9.193   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.740   6.294   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.110   6.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.385   4.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.845   4.935   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.030   6.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.490   6.294   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.766   7.653   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.766   9.102   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.128   6.294   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.589   6.294   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.136   7.653   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.589   8.921   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.856  -0.318   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.856   1.313   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.497   1.857   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.497   0.226   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.947  -1.313   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.947  -3.216   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.679  -3.940   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.680  -3.125   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.766   1.857   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.766   0.226   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.306  -1.313   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.845  -0.318   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.385  -0.318   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.381  -1.766   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.654  -3.668   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.646  -2.853   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.845   1.494   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.845   3.396   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.472   2.672   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.295  -0.951   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.751   0.044   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.211   0.044   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.487   1.403   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.211   2.672   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.136   4.935   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.766   4.935   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.766   3.396   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.125   2.128   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.476   3.849   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.751   2.672   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.566   1.403   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       7.653   1.313   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       8.831  -3.940   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.189  -3.216   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.189  -1.585   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      11.548  -0.771   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       7.381  -6.385   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       6.023  -5.571   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.664  -6.294   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       3.306  -5.571   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.306  -3.940   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       4.755  -3.216   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       6.113  -3.940   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       7.472  -3.216   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       7.472  -1.585   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       8.831  -0.771   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       8.831   0.769   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -6.114  -2.672   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8                                                            
CONECT   10    3                                                            
CONECT   11   12                                                            
CONECT   12    5   11   13                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    4   17   19                                                  
CONECT   19   18   20   87                                                  
CONECT   20   19   50                                                       
CONECT   21   22                                                            
CONECT   22   21   23   79                                                  
CONECT   23   22   46                                                       
CONECT   24   25                                                            
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   57                                                  
CONECT   32   26   31   33                                                  
CONECT   33   32   34   65                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   36   38   64                                                  
CONECT   38   34   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42   62                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   61                                                  
CONECT   45   44   46   80                                                  
CONECT   46   23   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49   66                                                       
CONECT   49   43   48   50                                                  
CONECT   50   20   49   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54    6   53   55                                                  
CONECT   55   54                                                            
CONECT   56   51   57                                                       
CONECT   57   31   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   70                                                  
CONECT   61   44   60   62                                                  
CONECT   62   41   61   63                                                  
CONECT   63   62   64   69                                                  
CONECT   64   37   63   65                                                  
CONECT   65   33   64   66                                                  
CONECT   66   48   65   67                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   63   68   70                                                  
CONECT   70   60   69   71                                                  
CONECT   71   70                                                            
CONECT   72   73   83                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   85                                                  
CONECT   75   74                                                            
CONECT   76   77                                                            
CONECT   77   76   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   22   78   80                                                  
CONECT   80   45   79   81                                                  
CONECT   81   80   82                                                       
CONECT   82   77   81   83                                                  
CONECT   83   72   82   84                                                  
CONECT   84   83   85                                                       
CONECT   85   74   84   86                                                  
CONECT   86   85                                                            
CONECT   87   19                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  196    0
END
Download

3D PDB for HMDB0039207 (Acutissimin A)

COMPND    HMDB0039207
HETATM    1  O1  UNL     1      -4.935  -0.208   1.445  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.157  -1.257   1.310  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.887  -1.060   1.544  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.810  -0.815   2.249  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.088   0.417   1.619  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.664   1.585   1.678  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.438   2.598   1.475  1.00  0.00           C  
HETATM    8  O4  UNL     1      -3.487   2.149   0.629  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.714   4.019   1.727  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.138   4.170   1.840  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.820   5.347   1.717  1.00  0.00           C  
HETATM   12  O5  UNL     1      -6.199   5.459   1.838  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.104   6.452   1.462  1.00  0.00           C  
HETATM   14  O6  UNL     1      -4.748   7.685   1.313  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.752   6.380   1.350  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.147   7.589   1.030  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.982   5.167   1.494  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.505   5.452   1.468  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.097   6.767   1.724  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.818   7.655   2.504  1.00  0.00           O  
HETATM   21  C13 UNL     1       1.103   7.299   1.277  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.458   8.611   1.536  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.971   6.499   0.550  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.136   7.069   0.104  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.645   5.235   0.311  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.386   4.646   0.774  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.306   3.137   0.889  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.867   2.521   1.983  1.00  0.00           O  
HETATM   29  O12 UNL     1      -0.238   2.311   0.070  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.506   1.187  -0.622  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.768  -0.046   0.193  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.954  -0.657  -0.300  1.00  0.00           O  
HETATM   33  C20 UNL     1      -2.041  -1.837  -1.036  1.00  0.00           C  
HETATM   34  O14 UNL     1      -2.132  -1.714  -2.328  1.00  0.00           O  
HETATM   35  C21 UNL     1      -2.046  -3.218  -0.615  1.00  0.00           C  
HETATM   36  C22 UNL     1      -0.832  -3.878  -0.926  1.00  0.00           C  
HETATM   37  C23 UNL     1      -0.532  -5.165  -0.562  1.00  0.00           C  
HETATM   38  O15 UNL     1       0.703  -5.735  -0.925  1.00  0.00           O  
HETATM   39  C24 UNL     1      -1.446  -5.869   0.146  1.00  0.00           C  
HETATM   40  O16 UNL     1      -1.235  -7.165   0.562  1.00  0.00           O  
HETATM   41  C25 UNL     1      -2.641  -5.252   0.459  1.00  0.00           C  
HETATM   42  O17 UNL     1      -3.572  -6.005   1.211  1.00  0.00           O  
HETATM   43  C26 UNL     1      -2.978  -3.944   0.093  1.00  0.00           C  
HETATM   44  C27 UNL     1      -4.396  -3.598   0.351  1.00  0.00           C  
HETATM   45  C28 UNL     1      -4.903  -2.447   0.910  1.00  0.00           C  
HETATM   46  C29 UNL     1      -6.288  -2.348   1.089  1.00  0.00           C  
HETATM   47  C30 UNL     1      -7.201  -3.321   0.745  1.00  0.00           C  
HETATM   48  O18 UNL     1      -8.570  -3.158   0.952  1.00  0.00           O  
HETATM   49  C31 UNL     1      -6.676  -4.460   0.184  1.00  0.00           C  
HETATM   50  O19 UNL     1      -7.544  -5.483  -0.190  1.00  0.00           O  
HETATM   51  C32 UNL     1      -5.326  -4.604  -0.012  1.00  0.00           C  
HETATM   52  O20 UNL     1      -4.936  -5.791  -0.596  1.00  0.00           O  
HETATM   53  C33 UNL     1       0.316   1.034  -1.877  1.00  0.00           C  
HETATM   54  O21 UNL     1       0.134   2.299  -2.591  1.00  0.00           O  
HETATM   55  C34 UNL     1       0.471   3.414  -1.801  1.00  0.00           C  
HETATM   56  O22 UNL     1      -0.484   4.249  -1.910  1.00  0.00           O  
HETATM   57  C35 UNL     1       1.735   3.277  -1.163  1.00  0.00           C  
HETATM   58  C36 UNL     1       2.497   4.274  -0.484  1.00  0.00           C  
HETATM   59  C37 UNL     1       3.795   4.132  -0.146  1.00  0.00           C  
HETATM   60  O23 UNL     1       4.449   5.172   0.501  1.00  0.00           O  
HETATM   61  C38 UNL     1       4.513   2.962  -0.423  1.00  0.00           C  
HETATM   62  O24 UNL     1       5.823   2.817  -0.095  1.00  0.00           O  
HETATM   63  C39 UNL     1       3.787   1.969  -1.055  1.00  0.00           C  
HETATM   64  O25 UNL     1       4.464   0.796  -1.338  1.00  0.00           O  
HETATM   65  C40 UNL     1       2.463   2.137  -1.391  1.00  0.00           C  
HETATM   66  C41 UNL     1       1.767   0.844  -1.664  1.00  0.00           C  
HETATM   67  C42 UNL     1       2.413  -0.035  -2.640  1.00  0.00           C  
HETATM   68  C43 UNL     1       2.468   0.326  -3.980  1.00  0.00           C  
HETATM   69  O26 UNL     1       1.924   1.559  -4.334  1.00  0.00           O  
HETATM   70  C44 UNL     1       3.042  -0.514  -4.904  1.00  0.00           C  
HETATM   71  C45 UNL     1       3.591  -1.756  -4.535  1.00  0.00           C  
HETATM   72  O27 UNL     1       4.158  -2.566  -5.504  1.00  0.00           O  
HETATM   73  C46 UNL     1       3.542  -2.117  -3.222  1.00  0.00           C  
HETATM   74  C47 UNL     1       2.955  -1.248  -2.306  1.00  0.00           C  
HETATM   75  O28 UNL     1       2.983  -1.758  -0.990  1.00  0.00           O  
HETATM   76  C48 UNL     1       4.118  -2.395  -0.476  1.00  0.00           C  
HETATM   77  C49 UNL     1       3.817  -3.288   0.681  1.00  0.00           C  
HETATM   78  C50 UNL     1       4.832  -3.553   1.592  1.00  0.00           C  
HETATM   79  C51 UNL     1       4.637  -4.346   2.695  1.00  0.00           C  
HETATM   80  C52 UNL     1       3.404  -4.904   2.921  1.00  0.00           C  
HETATM   81  O29 UNL     1       3.181  -5.726   4.049  1.00  0.00           O  
HETATM   82  C53 UNL     1       2.368  -4.661   2.032  1.00  0.00           C  
HETATM   83  O30 UNL     1       1.142  -5.239   2.290  1.00  0.00           O  
HETATM   84  C54 UNL     1       2.587  -3.852   0.918  1.00  0.00           C  
HETATM   85  C55 UNL     1       4.933  -3.135  -1.469  1.00  0.00           C  
HETATM   86  O31 UNL     1       6.098  -2.431  -1.832  1.00  0.00           O  
HETATM   87  C56 UNL     1       4.098  -3.401  -2.736  1.00  0.00           C  
HETATM   88  H1  UNL     1      -2.009  -0.453   3.302  1.00  0.00           H  
HETATM   89  H2  UNL     1      -1.064  -1.624   2.406  1.00  0.00           H  
HETATM   90  H3  UNL     1      -0.085   0.283   2.159  1.00  0.00           H  
HETATM   91  H4  UNL     1      -4.805   3.323   2.071  1.00  0.00           H  
HETATM   92  H5  UNL     1      -6.716   4.614   2.031  1.00  0.00           H  
HETATM   93  H6  UNL     1      -5.751   7.746   1.405  1.00  0.00           H  
HETATM   94  H7  UNL     1      -2.655   8.397   0.706  1.00  0.00           H  
HETATM   95  H8  UNL     1      -1.585   7.435   3.135  1.00  0.00           H  
HETATM   96  H9  UNL     1       0.872   9.237   2.054  1.00  0.00           H  
HETATM   97  H10 UNL     1       3.349   8.028   0.296  1.00  0.00           H  
HETATM   98  H11 UNL     1      -1.610   1.399  -1.017  1.00  0.00           H  
HETATM   99  H12 UNL     1       0.110  -0.732   0.205  1.00  0.00           H  
HETATM  100  H13 UNL     1      -0.058  -3.376  -1.538  1.00  0.00           H  
HETATM  101  H14 UNL     1       0.991  -6.657  -0.697  1.00  0.00           H  
HETATM  102  H15 UNL     1      -0.393  -7.644   0.327  1.00  0.00           H  
HETATM  103  H16 UNL     1      -3.369  -6.930   1.485  1.00  0.00           H  
HETATM  104  H17 UNL     1      -6.748  -1.451   1.538  1.00  0.00           H  
HETATM  105  H18 UNL     1      -8.893  -2.295   1.369  1.00  0.00           H  
HETATM  106  H19 UNL     1      -8.530  -5.429  -0.066  1.00  0.00           H  
HETATM  107  H20 UNL     1      -5.560  -6.509  -0.857  1.00  0.00           H  
HETATM  108  H21 UNL     1      -0.079   0.212  -2.525  1.00  0.00           H  
HETATM  109  H22 UNL     1       5.384   5.201   0.798  1.00  0.00           H  
HETATM  110  H23 UNL     1       6.346   3.535   0.362  1.00  0.00           H  
HETATM  111  H24 UNL     1       5.428   0.645  -1.113  1.00  0.00           H  
HETATM  112  H25 UNL     1       1.911   0.281  -0.653  1.00  0.00           H  
HETATM  113  H26 UNL     1       1.944   1.852  -5.308  1.00  0.00           H  
HETATM  114  H27 UNL     1       3.072  -0.215  -5.937  1.00  0.00           H  
HETATM  115  H28 UNL     1       4.161  -2.230  -6.457  1.00  0.00           H  
HETATM  116  H29 UNL     1       4.775  -1.526  -0.069  1.00  0.00           H  
HETATM  117  H30 UNL     1       5.812  -3.122   1.433  1.00  0.00           H  
HETATM  118  H31 UNL     1       5.434  -4.540   3.386  1.00  0.00           H  
HETATM  119  H32 UNL     1       3.964  -5.869   4.666  1.00  0.00           H  
HETATM  120  H33 UNL     1       1.040  -5.818   3.109  1.00  0.00           H  
HETATM  121  H34 UNL     1       1.798  -3.641   0.240  1.00  0.00           H  
HETATM  122  H35 UNL     1       5.205  -4.128  -1.067  1.00  0.00           H  
HETATM  123  H36 UNL     1       6.867  -2.668  -1.282  1.00  0.00           H  
HETATM  124  H37 UNL     1       3.323  -4.147  -2.493  1.00  0.00           H  
HETATM  125  H38 UNL     1       4.779  -3.885  -3.457  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   88   89
CONECT    5    6   31   90
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   91
CONECT   11   12   13   13
CONECT   12   92
CONECT   13   14   15
CONECT   14   93
CONECT   15   16   17   17
CONECT   16   94
CONECT   17   18
CONECT   18   19   19   26
CONECT   19   20   21
CONECT   20   95
CONECT   21   22   23   23
CONECT   22   96
CONECT   23   24   25
CONECT   24   97
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   98
CONECT   31   32   99
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37  100
CONECT   37   38   39   39
CONECT   38  101
CONECT   39   40   41
CONECT   40  102
CONECT   41   42   43   43
CONECT   42  103
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  104
CONECT   47   48   49
CONECT   48  105
CONECT   49   50   51   51
CONECT   50  106
CONECT   51   52
CONECT   52  107
CONECT   53   54   66  108
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   58   65
CONECT   58   59
CONECT   59   60   61   61
CONECT   60  109
CONECT   61   62   63
CONECT   62  110
CONECT   63   64   65   65
CONECT   64  111
CONECT   65   66
CONECT   66   67  112
CONECT   67   68   68   74
CONECT   68   69   70
CONECT   69  113
CONECT   70   71   71  114
CONECT   71   72   73
CONECT   72  115
CONECT   73   74   74   87
CONECT   74   75
CONECT   75   76
CONECT   76   77   85  116
CONECT   77   78   78   84
CONECT   78   79  117
CONECT   79   80   80  118
CONECT   80   81   82
CONECT   81  119
CONECT   82   83   84   84
CONECT   83  120
CONECT   84  121
CONECT   85   86   87  122
CONECT   86  123
CONECT   87  124  125
END
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SMILES for HMDB0039207 (Acutissimin A)

OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C2OC1C1=CC=C(O)C(O)=C1
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INCHI for HMDB0039207 (Acutissimin A)

InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Acutissimin aMeSH
Chemical FormulaC56H38O31
Average Molecular Weight1206.8823
Monoisotopic Molecular Weight1206.139704498
IUPAC Name46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
Traditional Name46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(45),34,36,38-pentadecaene-4,17,22,40,44-pentone
CAS Registry Number108906-66-7
SMILES
OC1CC2=C(O)C=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C2OC1C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2
InChI KeyDRHVFLXLYQESEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative Parents
Substituents
  • Complex tannin
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Pentacarboxylic acid or derivatives
  • Gallic acid or derivatives
  • Chromane
  • Benzopyran
  • Isochromane
  • 2-benzopyran
  • 1-benzopyran
  • Catechol
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Polyol
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.63 g/LALOGPS
logP3.37ALOGPS
logP4.27ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area545.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity283.99 m³·mol⁻¹ChemAxon
Polarizability106.85 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+331.66730932474
DeepCCS[M-H]-329.94330932474
DeepCCS[M-2H]-364.17430932474
DeepCCS[M+Na]+337.99630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 10V, Positive-QTOFsplash10-0a4r-8890000000-d765a46eb6271070ef172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 20V, Positive-QTOFsplash10-004r-6900000000-93a6d45f20055f6465a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 40V, Positive-QTOFsplash10-002b-2900000004-70780e2ff2bb2c58159c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 10V, Negative-QTOFsplash10-0a4i-0890000000-a60fafe2b717573ddc8b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 20V, Negative-QTOFsplash10-0kbr-1920000000-3a5704d37adc4ceb3c282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 40V, Negative-QTOFsplash10-00fs-4900000067-90803e4a1a04aed60ac62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 10V, Positive-QTOFsplash10-0a4i-0190000001-25c9090ed25c1323f8a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 20V, Positive-QTOFsplash10-0a4i-3390000002-85dddf2a21ecacdd02eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 40V, Positive-QTOFsplash10-0zmj-1900000000-9637e988bcd9008f9ffe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 10V, Negative-QTOFsplash10-0a4i-0090000000-504786c6ed82ff600c642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 20V, Negative-QTOFsplash10-0a4j-4960000000-c3a102929804e97433532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acutissimin A 40V, Negative-QTOFsplash10-014i-2910000000-b5b040bfabe29f6e5db32021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018737
KNApSAcK IDC00009358
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcutissimin A
METLIN IDNot Available
PubChem Compound16167195
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .