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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:00:35 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035957

Secondary Accession Numbers

HMDB35957

Metabolite Identification

Common Name

Hovenolactone

Description

Hovenolactone belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on Hovenolactone.

Structure

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

  Mrv0541 02011304082D          

 36 40  0  0  0  0            999 V2000
   -3.9286  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9286  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4996  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996  -12.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -11.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852  -10.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7852   -9.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -9.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3005  -10.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2306  -11.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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 21 22  1  0  0  0  0
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  3 34  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 16 27  1  1  0  0  0
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 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 35  1  6  0  0  0
 14 36  1  1  0  0  0
M  END

HMDB0035957
     RDKit          3D
Hovenolactone
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4832    0.3540   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.5353   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1891   -2.8266   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 80  1  0
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 35 82  1  0
 35 83  1  0
M  END

  Mrv0541 02011304082D          

 36 40  0  0  0  0            999 V2000
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   -0.2306  -11.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187  -10.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425  -10.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -9.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -8.7607    0.0000 H   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
  4  5  1  0  0  0  0
  1  6  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  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 11 14  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  2  0  0  0  0
  3 34  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 27  1  1  0  0  0
 22 28  1  0  0  0  0
 29 13  1  0  0  0  0
 13 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 19 35  1  6  0  0  0
 14 36  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035957

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1

> <INCHI_KEY>
NICHEDAQBKUSBN-XNHBMLHPSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30003166707409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.308631168666667

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390170557

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.79592414683324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349455829684626

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
136.7692

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035957
     RDKit          3D
Hovenolactone
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4832    0.3540   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.5353   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -0.0212    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    1.1725   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    1.4128    1.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7270    0.6513    2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.3310    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.0139    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5547   -1.2389    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.1956   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.0903   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0866   -1.2108   -0.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4567   -1.2267    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -1.6447    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.1763    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.2775    0.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1010   -1.2181    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.5372    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.8664    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    2.0388    1.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6000    1.6654    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    1.4320   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.5173   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036    0.7056   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.5318   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.3564   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.8025   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.6968   -1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1087   -1.1155   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.3392   -1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6372   -0.9363   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.1268   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -3.2239   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -4.3686   -3.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -2.8266   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    0.6035   -2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -0.6930   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    1.0806   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -0.8996    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091   -0.4145    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    0.7662    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.5771   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    2.4882    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    0.5273    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    2.1236    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.4841    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -2.1884    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3176    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -1.1367    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.9252   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -2.1495   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.9149    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.2344    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.2736    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.7686    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.1284   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -1.4859    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.8622    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -2.2065    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.0264    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.7362    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.1217    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    2.7008    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    3.1578    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533    2.1199    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116    3.3951   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.1047   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    2.9205   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    0.0284   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359    0.2545    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    1.4689   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.2116   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    2.3797   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.6016   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    1.2027   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    1.2059   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -1.6392   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -0.2757   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -1.9228   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.2500   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.4164   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.0774   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -3.4436   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 11  8  1  0
 30 12  1  0
 28 15  1  0
 35 30  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -7.333 -19.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.667 -20.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.667 -21.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.333 -22.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.000 -21.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.000 -20.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.666 -19.433   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.666 -22.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.332 -21.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332 -20.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.332 -17.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.666 -17.893   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.999 -19.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.999 -17.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.999 -14.813   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.665 -17.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.665 -15.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.669 -14.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.002 -15.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.336 -14.813   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.670 -17.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.670 -15.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.422 -23.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.563 -23.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.000 -18.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.332 -18.663   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.669 -16.353   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.003 -14.813   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.561 -18.881   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.918 -20.971   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.430 -21.370   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.408 -20.078   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.946 -19.998   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.001 -22.513   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.002 -17.123   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.999 -16.353   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   29   30                                             
CONECT   14   13   16   11   36                                             
CONECT   15   17                                                            
CONECT   16   14   17   27                                                  
CONECT   17   15   18   16   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   22                                                       
CONECT   21   22                                                            
CONECT   22   21   20   28                                                  
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   16   17                                                       
CONECT   28   22                                                            
CONECT   29   13   32                                                       
CONECT   30   13   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   29   33                                                  
CONECT   33   32                                                            
CONECT   34    3                                                            
CONECT   35   19                                                            
CONECT   36   14                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0035957
HETATM    1  C1  UNL     1       7.483   0.354  -1.813  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.946   0.535  -0.442  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.708  -0.021   0.704  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.827   1.173  -0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.197   1.413   1.069  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.727   0.651   2.080  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.692   1.331   0.964  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.216  -0.014   0.479  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.555  -1.239   1.283  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.343  -0.196  -0.889  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.048  -0.090  -0.476  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.087  -1.211  -0.379  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.457  -1.227   0.965  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.947  -1.645   1.071  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.905  -1.176   0.026  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.992  -0.278   0.558  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.101  -1.218   1.085  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.597   0.537   1.762  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.252   1.866   1.900  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.574   2.039   1.258  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.600   1.665   2.163  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.743   1.432  -0.077  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.951   2.517  -1.153  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.104   0.706  -0.074  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.634   0.532  -0.532  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.625   1.356  -1.292  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.231   0.802  -1.259  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.250  -0.697  -1.247  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.109  -1.116  -2.456  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.090  -1.339  -1.483  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.637  -0.936  -2.824  1.00  0.00           C  
HETATM   32  O4  UNL     1       0.931  -2.127  -3.532  1.00  0.00           O  
HETATM   33  C29 UNL     1       0.369  -3.224  -2.972  1.00  0.00           C  
HETATM   34  O5  UNL     1       0.311  -4.369  -3.435  1.00  0.00           O  
HETATM   35  C30 UNL     1      -0.189  -2.827  -1.662  1.00  0.00           C  
HETATM   36  H1  UNL     1       6.734   0.604  -2.594  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.819  -0.693  -2.002  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.325   1.081  -1.931  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.214  -0.900   1.169  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.709  -0.415   0.361  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.971   0.766   1.450  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.280   1.577  -1.125  1.00  0.00           H  
HETATM   43  H8  UNL     1       5.423   2.488   1.322  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.127   0.527   2.849  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.359   2.124   0.290  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.281   1.484   1.982  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.271  -2.188   0.796  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.675  -1.318   1.388  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.198  -1.137   2.331  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.612   0.925  -0.674  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.719  -2.150  -0.469  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.046  -1.915   1.654  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.621  -0.234   1.464  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.347  -1.274   2.052  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.974  -2.769   1.236  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.429  -2.128  -0.316  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.805  -1.486   0.282  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.545  -0.862   2.012  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.620  -2.207   1.367  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.810  -0.026   2.723  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.505   0.736   1.835  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.401   2.122   2.996  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.563   2.701   1.564  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.732   3.158   1.161  1.00  0.00           H  
HETATM   65  H30 UNL     1      -6.453   2.120   1.873  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.312   3.395  -0.981  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.935   2.105  -2.160  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.002   2.920  -1.016  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.189   0.028  -0.951  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.336   0.254   0.887  1.00  0.00           H  
HETATM   71  H36 UNL     1      -6.924   1.469  -0.243  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.169  -0.212  -1.198  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.566   2.380  -0.811  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.972   1.602  -2.333  1.00  0.00           H  
HETATM   75  H40 UNL     1      -0.693   1.203  -2.137  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.720   1.206  -0.366  1.00  0.00           H  
HETATM   77  H42 UNL     1      -1.497  -1.639  -3.240  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.566  -0.276  -2.971  1.00  0.00           H  
HETATM   79  H44 UNL     1      -2.843  -1.923  -2.157  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.022  -0.250  -3.395  1.00  0.00           H  
HETATM   81  H46 UNL     1       1.616  -0.416  -2.758  1.00  0.00           H  
HETATM   82  H47 UNL     1      -1.255  -3.077  -1.681  1.00  0.00           H  
HETATM   83  H48 UNL     1       0.363  -3.444  -0.907  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    4
CONECT    3   39   40   41
CONECT    4    5   42
CONECT    5    6    7   43
CONECT    6   44
CONECT    7    8   45   46
CONECT    8    9   10   11
CONECT    9   47   48   49
CONECT   10   11
CONECT   11   12   50
CONECT   12   13   30   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   28   56
CONECT   16   17   18   25
CONECT   17   57   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   24   25
CONECT   23   66   67   68
CONECT   24   69   70   71
CONECT   25   26   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   35
CONECT   31   32   80   81
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   82   83
END

HMDB0035957
     RDKit          3D
Hovenolactone
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.4832    0.3540   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    0.5353   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -0.0212    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    1.1725   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    1.4128    1.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7270    0.6513    2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.3310    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.0139    0.4795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5547   -1.2389    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.1956   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.0903   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0866   -1.2108   -0.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4567   -1.2267    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -1.6447    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -1.1763    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -0.2775    0.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1010   -1.2181    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.5372    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    1.8664    1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    2.0388    1.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6000    1.6654    2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    1.4320   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.5173   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036    0.7056   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.5318   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.3564   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.8025   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.6968   -1.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1087   -1.1155   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.3392   -1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6372   -0.9363   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.1268   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -3.2239   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -4.3686   -3.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -2.8266   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343    0.6035   -2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -0.6930   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    1.0806   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -0.8996    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091   -0.4145    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    0.7662    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    1.5771   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233    2.4882    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268    0.5273    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    2.1236    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.4841    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -2.1884    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -1.3176    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -1.1367    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    0.9252   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -2.1495   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.9149    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.2344    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -1.2736    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.7686    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.1284   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -1.4859    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455   -0.8622    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -2.2065    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.0264    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.7362    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006    2.1217    2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    2.7008    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318    3.1578    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4533    2.1199    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116    3.3951   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.1047   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    2.9205   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895    0.0284   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359    0.2545    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9239    1.4689   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.2116   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    2.3797   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    1.6016   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    1.2027   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    1.2059   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -1.6392   -3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655   -0.2757   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -1.9228   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.2500   -3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.4164   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -3.0774   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -3.4436   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 11  8  1  0
 30 12  1  0
 28 15  1  0
 35 30  1  0
 25 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  6
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
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 35 82  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one

Traditional Name

(2'S,3S,4'bR,7'S,10'aR)-7'-hydroxy-2'-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-en-1-yl]-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthrene]-5-one

CAS Registry Number

85206-97-9

SMILES

[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C

InChI Identifier

InChI=1S/C30H48O5/c1-18(2)14-19(31)15-29(7)25(35-29)20-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)30(20)16-24(33)34-17-30/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21?,22?,23-,25-,27-,28+,29-,30-/m0/s1

InChI Key

NICHEDAQBKUSBN-XNHBMLHPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0035957)

Exogenous

Food

Food (HMDB: HMDB0035957)

Exogenous (HMDB: HMDB0035957)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035957)

Role

Biological role

Energy source (HMDB: HMDB0035957)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035957)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	226 - 228 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0057 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	4.23	ALOGPS
logP	4.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.77 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	213.831	31661259
DarkChem	[M-H]-	207.352	31661259
DeepCCS	[M-2H]-	242.683	30932474
DeepCCS	[M+Na]+	217.239	30932474
AllCCS	[M+H]+	219.4	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	220.8	32859911
AllCCS	[M+Na]+	221.2	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	221.0	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hovenolactone	[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C	3023.7	Standard polar	33892256
Hovenolactone	[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C	3596.4	Standard non polar	33892256
Hovenolactone	[H][C@@]1(CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]11COC(=O)C1)[C@@H]1O[C@@]1(C)C[C@@H](O)C=C(C)C	4083.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hovenolactone,1TMS,isomer #1	CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2	3706.6	Semi standard non polar	33892256
Hovenolactone,1TMS,isomer #2	CC(C)=C[C@@H](C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2)O[Si](C)(C)C	3748.3	Semi standard non polar	33892256
Hovenolactone,2TMS,isomer #1	CC(C)=C[C@@H](C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2)O[Si](C)(C)C	3670.0	Semi standard non polar	33892256
Hovenolactone,1TBDMS,isomer #1	CC(C)=C[C@H](O)C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2	3906.4	Semi standard non polar	33892256
Hovenolactone,1TBDMS,isomer #2	CC(C)=C[C@@H](C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2)O[Si](C)(C)C(C)(C)C	3983.8	Semi standard non polar	33892256
Hovenolactone,2TBDMS,isomer #1	CC(C)=C[C@@H](C[C@]1(C)O[C@H]1[C@H]1CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2)O[Si](C)(C)C(C)(C)C	4083.2	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 - Hovenolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-3023900000-278a75478088aed6aedb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenolactone GC-MS (2 TMS) - 70eV, Positive	splash10-066r-5421449000-49c3e3d3d12cea66e6c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Hovenolactone 10V, Positive-QTOF	splash10-00dr-2001900000-fa6d4aaa31f3215e032d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 20V, Positive-QTOF	splash10-0059-5209300000-435916b47faa2fd538f0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 40V, Positive-QTOF	splash10-017u-9105000000-26fb555cec5524bc146d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 10V, Negative-QTOF	splash10-002r-2703900000-71ec7fe5809f5f41a23e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 20V, Negative-QTOF	splash10-000i-5009800000-c28ea015eafc7e3e1f75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 40V, Negative-QTOF	splash10-06yo-4009000000-4d55dce342f701d8ccb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 10V, Negative-QTOF	splash10-000i-0000900000-7642363e545d2744895d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 20V, Negative-QTOF	splash10-000i-5001900000-803cc5875b812643ce93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 40V, Negative-QTOF	splash10-0arc-6202900000-1a4f8a84e623f92bbe17	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 10V, Positive-QTOF	splash10-0079-0000900000-c709cb40c5555ca770c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 20V, Positive-QTOF	splash10-007t-5649500000-1c78cc27e4e95c073815	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenolactone 40V, Positive-QTOF	splash10-0089-9505100000-9012b49c5521806c180f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB014761

KNApSAcK ID

Not Available

Chemspider ID

35014054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751884

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852751

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hovenolactone (HMDB0035957)

MOL for HMDB0035957 (Hovenolactone)

3D MOL for HMDB0035957 (Hovenolactone)

3D SDF for HMDB0035957 (Hovenolactone)

3D-SDF for HMDB0035957 (Hovenolactone)

PDB for HMDB0035957 (Hovenolactone)

3D PDB for HMDB0035957 (Hovenolactone)

SMILES for HMDB0035957 (Hovenolactone)

INCHI for HMDB0035957 (Hovenolactone)

Structure for HMDB0035957 (Hovenolactone)

3D Structure for HMDB0035957 (Hovenolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra