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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:56:55 UTC

Update Date

2021-09-23 21:56:55 UTC

HMDB ID

HMDB0302939

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-O-Acetylhorminone

Description

7-o-acetylhorminone is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. 7-o-acetylhorminone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-o-acetylhorminone can be found in common sage, which makes 7-o-acetylhorminone a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212572D          

 27 29  0  0  0  0            999 V2000
   -4.9205   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4916   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7771   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  1  0  0  0
  4 16  1  6  0  0  0
  6 17  1  1  0  0  0
  9 18  1  6  0  0  0
 13 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

HMDB0302939
     RDKit          3D
7-O-Acetylhorminone
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.7678    5.0599    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    3.8218   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.9255   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    2.6263    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.4901   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    0.9362    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.5051    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.7499    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0672   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.2840    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -2.2357    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.9662   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.6484   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.1662   -0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5067   -0.6792   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.8378   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.4251   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.8203   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.0449    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.1541   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.3622   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.1455    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -0.6526   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.4015   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.3592   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.7968   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.0217   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    5.5604   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.8537    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    5.7317    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    1.7682   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    1.1685    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.6149    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0397    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    0.9775   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.6982   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.0353    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.4775    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.7908    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.8679    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.6663    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -2.3381    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.8057   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -4.0571   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9450    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -3.2413   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.1206   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5342   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.3638   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.1095   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.6403    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1008    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.1810    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.3840    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.1175   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.0973    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -3.0814   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 17  5  1  0
 14  7  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
M  END


  Mrv0541 02241212572D          

 27 29  0  0  0  0            999 V2000
   -4.9205   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4916   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7771   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  2  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  1  0  0  0
  4 16  1  6  0  0  0
  6 17  1  1  0  0  0
  9 18  1  6  0  0  0
 13 19  2  0  0  0  0
 12 20  2  0  0  0  0
 11 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302939

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@]23C)OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14?,22+/m1/s1

> <INCHI_KEY>
XDBVTCDGDQLEKG-QWDRYGJXSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39385211210723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,9R)-6-hydroxy-1,1,4a-trimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-9-yl acetate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.945984086333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50491453649846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008210381735574

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
103.27969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,9R)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302939
     RDKit          3D
7-O-Acetylhorminone
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.7678    5.0599    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    3.8218   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.9255   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    2.6263    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.4901   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    0.9362    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.5051    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.7499    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0672   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.2840    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -2.2357    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.9662   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.6484   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.1662   -0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5067   -0.6792   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.8378   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.4251   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.8203   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.0449    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.1541   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.3622   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.1455    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -0.6526   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.4015   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.3592   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.7968   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.0217   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    5.5604   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.8537    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    5.7317    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    1.7682   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    1.1685    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.6149    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0397    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    0.9775   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.6982   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.0353    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.4775    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.7908    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.8679    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.6663    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -2.3381    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.8057   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -4.0571   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9450    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -3.2413   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.1206   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5342   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.3638   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.1095   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.6403    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1008    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.1810    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.3840    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.1175   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.0973    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -3.0814   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 17  5  1  0
 14  7  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.185  -1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.519  -2.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.519  -4.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.185  -5.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.851  -4.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.851  -2.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.518  -1.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.518  -5.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.184  -4.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.184  -2.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.184   0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.518  -0.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.850  -1.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.850  -0.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.955  -6.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.415  -6.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.851  -1.210   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.850  -5.060   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.517  -2.750   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.851   0.330   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.184   1.870   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.517   0.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.517   1.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.183  -0.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.370  -5.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.183  -5.060   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.304  -7.243   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15   16                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   17                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   13    7                                                  
CONECT   11   12   14   21                                                  
CONECT   12    7   11   20                                                  
CONECT   13   10   14   19                                                  
CONECT   14   11   13   22                                                  
CONECT   15    4                                                            
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    9   25                                                       
CONECT   19   13                                                            
CONECT   20   12                                                            
CONECT   21   11                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0302939
HETATM    1  C1  UNL     1       0.768   5.060   0.323  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.196   3.822  -0.273  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.263   3.926  -1.454  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.163   2.626   0.412  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.393   1.490  -0.211  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.476   0.936   0.669  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.799  -0.505   0.475  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.257  -0.750   0.574  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.156  -0.067  -0.377  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.672  -0.284   1.982  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.586  -2.236   0.555  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.813  -2.966  -0.487  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.335  -2.648  -0.512  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.085  -1.166  -0.678  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.507  -0.679  -2.028  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.352  -0.838  -0.518  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.676   0.425  -0.299  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.059   0.820  -0.133  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.312   2.045   0.075  1.00  0.00           O  
HETATM   20  C17 UNL     1       3.170  -0.154  -0.200  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.527   0.362  -0.018  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.586   1.146   1.292  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.619  -0.653  -0.093  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.857  -1.402  -0.416  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.855  -2.359  -0.488  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.435  -1.797  -0.584  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.249  -3.022  -0.787  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.346   5.560  -0.490  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.412   4.854   1.183  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.093   5.732   0.560  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.730   1.768  -1.210  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.158   1.169   1.729  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.369   1.615   0.525  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.357  -1.040   1.380  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.934   0.978  -0.611  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.349  -0.698  -1.295  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.181  -0.035   0.107  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.824  -0.477   2.675  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.945   0.791   1.952  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.522  -0.868   2.353  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.418  -2.666   1.551  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.666  -2.338   0.319  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.283  -2.806  -1.479  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.904  -4.057  -0.280  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.914  -2.945   0.469  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.939  -3.241  -1.363  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.236   0.121  -2.058  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.963  -1.534  -2.611  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.640  -0.364  -2.646  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.721   1.110  -0.850  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.341   0.640   1.956  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.611   1.101   1.771  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.870   2.181   1.065  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.497  -1.384   0.734  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.652  -1.118  -1.099  1.00  0.00           H  
HETATM   56  H29 UNL     1       6.607  -0.097   0.071  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.887  -3.081  -1.212  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   17   31
CONECT    6    7   32   33
CONECT    7    8   14   34
CONECT    8    9   10   11
CONECT    9   35   36   37
CONECT   10   38   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   16
CONECT   15   47   48   49
CONECT   16   17   17   26
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   24   24
CONECT   21   22   23   50
CONECT   22   51   52   53
CONECT   23   54   55   56
CONECT   24   25   26
CONECT   25   57
CONECT   26   27   27
END

HMDB0302939
     RDKit          3D
7-O-Acetylhorminone
 57 59  0  0  0  0  0  0  0  0999 V2000
    0.7678    5.0599    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    3.8218   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.9255   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    2.6263    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.4901   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4756    0.9362    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -0.5051    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.7499    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0672   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.2840    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -2.2357    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134   -2.9662   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -2.6484   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.1662   -0.6778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5067   -0.6792   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.8378   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.4251   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.8203   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.0449    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.1541   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.3622   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.1455    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190   -0.6526   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -1.4015   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.3592   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.7968   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.0217   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    5.5604   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    4.8537    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    5.7317    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    1.7682   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    1.1685    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.6149    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0397    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    0.9775   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.6982   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -0.0353    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -0.4775    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.7908    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.8679    2.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -2.6663    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -2.3381    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -2.8057   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -4.0571   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -2.9450    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -3.2413   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.1206   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5342   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.3638   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    1.1095   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    0.6403    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1008    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    2.1810    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -1.3840    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.1175   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.0973    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865   -3.0814   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 17  5  1  0
 14  7  1  0
 26 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
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 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4AS,9R)-6-hydroxy-1,1,4a-trimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-9-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Weight

374.4706

Monoisotopic Molecular Weight

374.20932407

IUPAC Name

(4aS,9R)-6-hydroxy-1,1,4a-trimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-9-yl acetate

Traditional Name

(4aS,9R)-6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@]23C)OC(C)=O)C1=O

InChI Identifier

InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14?,22+/m1/s1

InChI Key

XDBVTCDGDQLEKG-QWDRYGJXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Vinylogous acid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common sage (FooDB: FOOD00165)

Process

Not Available

Role

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	3.36	ALOGPS
logP	3.95	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.28 m³·mol⁻¹	ChemAxon
Polarizability	41.39 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
AllCCS	[M+H]+	188.028	32859911
AllCCS	[M+H-H2O]+	185.46	32859911
AllCCS	[M+Na]+	191.073	32859911
AllCCS	[M+NH4]+	190.395	32859911
AllCCS	[M-H]-	197.09	32859911
AllCCS	[M+Na-2H]-	197.759	32859911
AllCCS	[M+HCOO]-	198.638	32859911
DeepCCS	[M-2H]-	229.926	30932474
DeepCCS	[M+Na]+	205.151	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 10V, Positive-QTOF	splash10-0059-0009000000-81e093923d975570253c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 20V, Positive-QTOF	splash10-017i-2129000000-4d823f54edeca57aac5a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 40V, Positive-QTOF	splash10-0awi-9622000000-8f1d225f431bcc9e4227	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 10V, Negative-QTOF	splash10-00e9-0009000000-538eb35e99549427b7d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 20V, Negative-QTOF	splash10-0089-2019000000-267b3a27b23803018235	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 40V, Negative-QTOF	splash10-0aou-9345000000-849c8af458a7ed96de34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 10V, Positive-QTOF	splash10-004i-0009000000-ef9ca5a4c4f3690bf6ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 20V, Positive-QTOF	splash10-0059-0039000000-eb69697a0d1c508bf941	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 40V, Positive-QTOF	splash10-01vk-9344000000-fc3169df57c0cce8c624	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 10V, Negative-QTOF	splash10-0089-1009000000-9f5b628cbaebe4f42357	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 20V, Negative-QTOF	splash10-0a4i-9002000000-1a423e42ee89c1f10aa2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-Acetylhorminone 40V, Negative-QTOF	splash10-0a4l-9003000000-dec01d9d38eaf907e758	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB006981

KNApSAcK ID

Not Available

Chemspider ID

59696418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 7-O-Acetylhorminone (HMDB0302939)

MOL for HMDB0302939 (7-O-Acetylhorminone)

3D MOL for HMDB0302939 (7-O-Acetylhorminone)

3D SDF for HMDB0302939 (7-O-Acetylhorminone)

3D-SDF for HMDB0302939 (7-O-Acetylhorminone)

PDB for HMDB0302939 (7-O-Acetylhorminone)

3D PDB for HMDB0302939 (7-O-Acetylhorminone)

SMILES for HMDB0302939 (7-O-Acetylhorminone)

INCHI for HMDB0302939 (7-O-Acetylhorminone)

Structure for HMDB0302939 (7-O-Acetylhorminone)

3D Structure for HMDB0302939 (7-O-Acetylhorminone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra