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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:40 UTC

Update Date

2021-09-26 22:52:24 UTC

HMDB ID

HMDB0244579

Secondary Accession Numbers

None

Metabolite Identification

Common Name

14-Deoxyandrographolide

Description

3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 14-deoxyandrographolide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 14-Deoxyandrographolide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244579
     RDKit          3D
14-Deoxyandrographolide
 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7567    0.1878   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.7390   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.7617   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.6887   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.2625   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.1562    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.9387    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2526    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.7445   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.8018    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.2005    3.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.8184    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.2580    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3154    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -1.7653   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    0.4571   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.0871   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8393   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.1448   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.5655    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.3912    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -1.4274   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.1431   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -1.8676   -1.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.4465   -3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.5563   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.4191   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.7633   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    1.9794   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.4103   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.3148   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    2.0048    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    0.5560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.6782   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.9665    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.1605    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -1.6918   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    1.8722    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.3388    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.7901    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.6336    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.2662    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.0423    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.4715    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9840   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.9984   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.4632    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.0615   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2989    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.7653   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.0288   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    1.5071    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    0.1048   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.7213    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 16  2  1  0
 23 19  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
M  END


  Mrv1533004161509172D          

 24 26  0  0  0  0            999 V2000
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244579

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3

> <INCHI_KEY>
GVRNTWSGBWPJGS-UHFFFAOYSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.335115732631465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.737225279666667

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.513986432759637

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.360289397733776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854554035392534

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
93.56899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244579
     RDKit          3D
14-Deoxyandrographolide
 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7567    0.1878   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.7390   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.7617   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.6887   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.2625   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.1562    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.9387    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2526    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.7445   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.8018    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.2005    3.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.8184    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.2580    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3154    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -1.7653   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    0.4571   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.0871   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8393   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.1448   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.5655    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.3912    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -1.4274   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.1431   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -1.8676   -1.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.4465   -3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.5563   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.4191   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.7633   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    1.9794   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.4103   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.3148   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    2.0048    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    0.5560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.6782   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.9665    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.1605    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -1.6918   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    1.8722    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.3388    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.7901    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.6336    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.2662    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.0423    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.4715    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9840   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.9984   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.4632    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.0615   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2989    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.7653   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.0288   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    1.5071    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    0.1048   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.7213    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 16  2  1  0
 23 19  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.131  -5.707   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.755   4.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   6.220   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.771   6.220   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.247   4.755   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.712   4.279   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   24                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2    9                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0244579
HETATM    1  C1  UNL     1       0.757   0.188  -2.899  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.239   0.739  -1.846  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.843   1.762  -2.038  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.700   1.689  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.834   0.263  -0.302  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.956   0.156   0.698  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.137   0.939   0.099  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.491  -1.253   0.859  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.994  -1.745  -0.342  1.00  0.00           O  
HETATM   10  C9  UNL     1      -2.640   0.802   2.003  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.424   0.201   3.009  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.194   0.818   2.344  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.376  -0.258   1.676  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.519  -0.315   0.193  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.480  -1.765  -0.311  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.608   0.457  -0.439  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.966  -0.087  -0.258  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.064   0.839  -0.750  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.361   0.145  -0.496  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.355   0.566   0.256  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.486  -0.391   0.272  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.056  -1.427  -0.554  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.799  -1.143  -1.027  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.122  -1.868  -1.795  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.430   0.447  -3.891  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.536  -0.556  -2.809  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.444   1.419  -2.891  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.408   2.763  -2.168  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.731   1.979  -1.141  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.420   2.410  -0.031  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.193  -0.315  -1.207  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.098   2.005   0.350  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.058   0.556   0.632  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.277   0.678  -0.947  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.767  -1.966   1.237  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.341  -1.161   1.587  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.977  -1.692  -0.355  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.981   1.872   1.988  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.765  -0.339   3.547  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.697   1.790   2.157  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.113   0.634   3.438  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.569  -1.266   2.159  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.672  -0.042   1.966  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.530  -2.472   0.544  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.350  -1.984  -0.962  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.403  -1.998  -0.902  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.598   1.463   0.081  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.164  -1.061  -0.793  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.227  -0.299   0.792  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.085   1.765  -0.146  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.026   1.029  -1.834  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.331   1.507   0.794  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.412   0.105  -0.083  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.611  -0.721   1.328  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   16
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   14   31
CONECT    6    7    8   10
CONECT    7   32   33   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   16
CONECT   15   44   45   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   20   23
CONECT   20   21   52
CONECT   21   22   53   54
CONECT   22   23
CONECT   23   24   24
END

HMDB0244579
     RDKit          3D
14-Deoxyandrographolide
 54 56  0  0  0  0  0  0  0  0999 V2000
    0.7567    0.1878   -2.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.7390   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.7617   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004    1.6887   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    0.2625   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.1562    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.9387    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -1.2526    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.7445   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404    0.8018    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.2005    3.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.8184    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.2580    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.3154    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -1.7653   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    0.4571   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.0871   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    0.8393   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.1448   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.5655    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   -0.3912    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -1.4274   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -1.1431   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -1.8676   -1.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.4465   -3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.5563   -2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.4191   -2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    2.7633   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    1.9794   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.4103   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.3148   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    2.0048    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    0.5560    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.6782   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -1.9665    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.1605    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771   -1.6918   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814    1.8722    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.3388    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.7901    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.6336    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.2662    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -0.0423    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.4715    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.9840   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.9984   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.4632    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.0615   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.2989    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.7653   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.0288   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    1.5071    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    0.1048   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110   -0.7213    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 16  2  1  0
 23 19  1  0
 14  5  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-Deoxyandrographolide	MeSH

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.456

Monoisotopic Molecular Weight

334.214409446

IUPAC Name

3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

Traditional Name

3-{2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12

InChI Identifier

InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3

InChI Key

GVRNTWSGBWPJGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	2.74	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.57 m³·mol⁻¹	ChemAxon
Polarizability	37.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	209.332	30932474
DeepCCS	[M+Na]+	184.816	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.8	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.6481 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.92 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2641.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	557.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	707.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1147.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	483.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1545.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	29.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
14-Deoxyandrographolide	CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	2955.0	Standard polar	33892256
14-Deoxyandrographolide	CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	2752.4	Standard non polar	33892256
14-Deoxyandrographolide	CC1(CO)C(O)CCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12	3121.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l3i-0095000000-6ebb42cc8b3bd05cc500	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-Deoxyandrographolide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 10V, Positive-QTOF	splash10-00kr-0039000000-dded1da9f40f4d26e895	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 20V, Positive-QTOF	splash10-014i-0297000000-cb983aba4e1937d7c129	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 40V, Positive-QTOF	splash10-014l-6932000000-1f4ac7d9b80709cb5d1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 10V, Negative-QTOF	splash10-001i-0009000000-bc9e7ba9a6d6be410a3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 20V, Negative-QTOF	splash10-0f89-0049000000-8d53fda7c50ed8c880c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-Deoxyandrographolide 40V, Negative-QTOF	splash10-000i-1192000000-0e8f7a6cdb9929428490	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

304591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

343586

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 14-Deoxyandrographolide (HMDB0244579)

MOL for HMDB0244579 (14-Deoxyandrographolide)

3D MOL for HMDB0244579 (14-Deoxyandrographolide)

3D SDF for HMDB0244579 (14-Deoxyandrographolide)

3D-SDF for HMDB0244579 (14-Deoxyandrographolide)

PDB for HMDB0244579 (14-Deoxyandrographolide)

3D PDB for HMDB0244579 (14-Deoxyandrographolide)

SMILES for HMDB0244579 (14-Deoxyandrographolide)

INCHI for HMDB0244579 (14-Deoxyandrographolide)

Structure for HMDB0244579 (14-Deoxyandrographolide)

3D Structure for HMDB0244579 (14-Deoxyandrographolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra