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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:25 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030200

Secondary Accession Numbers

HMDB30200

Metabolite Identification

Common Name

Hovenine A

Description

Hovenine A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Hovenine A.

Structure

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


  Mrv0541 05061305042D          

 35 36  0  0  0  0            999 V2000
    4.5257   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6691   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    3.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    3.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8807    1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3350    3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2402    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6730    3.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8812    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  9  1  0  0  0  0
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 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0030200
     RDKit          3D
Hovenine A
 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5410    2.7091   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4775   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9879    0.5038    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.8846    3.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4455   -1.0003   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305042D          

 35 36  0  0  0  0            999 V2000
    4.5257   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5522    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  7  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030200

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-

> <INCHI_KEY>
ARFZEJYVBXGWDN-YPKPFQOOSA-N

> <FORMULA>
C27H42N4O4

> <MOLECULAR_WEIGHT>
486.6468

> <EXACT_MASS>
486.320605852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.95282963044099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6622905083946375

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0385716573877835

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8400469383111355

> <JCHEM_PKA_STRONGEST_BASIC>
9.149594361845985

> <JCHEM_POLAR_SURFACE_AREA>
119.03000000000002

> <JCHEM_REFRACTIVITY>
138.04160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030200
     RDKit          3D
Hovenine A
 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5410    2.7091   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4775   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.5664    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    2.7558    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2758    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.5038    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.8846    3.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.2684   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -0.6096   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -0.4667   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0003   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.6239   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1290   -2.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.0243   -0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.6557    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    2.1649   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    2.9748    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    4.4304    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    2.9106    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.2533    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.0943   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570    0.1905    1.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.4225    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.7293    2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -2.2029    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.7523    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -3.1187   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.9556    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4246    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -2.0512    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -3.2962   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -2.4369   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -2.9727   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.2359   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -4.4179   -2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    3.5489   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817    2.4502   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.9740    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.4418   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    0.5855   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.7688    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.5734    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    3.6415    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.9029   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4657    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -0.4178    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.9789    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    0.3910    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.5914    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.2825   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -0.4022   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.5672   -3.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.6344    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    2.4577   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    2.2843   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.7355    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    4.6281   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    4.6558    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    5.1298    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    3.7542    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    3.0891    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.9322    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.9103   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.1560    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -2.1956    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -3.0032   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -3.5588   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.2246    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.6477    3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.5444   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.0629   -3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.9565   -4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.5790   -4.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.6997   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -4.4800   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -5.0863   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -4.7901   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 11  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.448  -6.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.652   0.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.097   0.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.073  -0.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.496  -1.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.448  -3.483   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.449  -5.793   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.782  -5.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.556   5.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.956   4.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.884   4.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.284   3.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.479   6.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.078   6.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.711   2.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.153   1.235   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.607  -0.685   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.782  -4.253   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.092   6.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.748   3.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.212   3.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.782   0.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.115  -3.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.251   0.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.217   4.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.299   0.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.115  -1.943   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.456   6.092   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      12.520   1.671   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.782  -1.173   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      12.449  -4.253   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.712   5.032   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.962  -0.680   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.504  -1.393   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.930   1.595   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   31                                                            
CONECT    8    1   18                                                       
CONECT    9   11   19                                                       
CONECT   10   12   19                                                       
CONECT   11    9   20                                                       
CONECT   12   10   20                                                       
CONECT   13   14   19                                                       
CONECT   14   13   28                                                       
CONECT   15   16   21                                                       
CONECT   16    2    3   15                                                  
CONECT   17    4    5   24                                                  
CONECT   18    6    8   23                                                  
CONECT   19    9   10   13                                                  
CONECT   20   11   12   35                                                  
CONECT   21   15   25   29                                                  
CONECT   22   24   26   30                                                  
CONECT   23   18   27   31                                                  
CONECT   24   17   22   35                                                  
CONECT   25   21   28   32                                                  
CONECT   26   22   29   33                                                  
CONECT   27   23   30   34                                                  
CONECT   28   14   25                                                       
CONECT   29   21   26                                                       
CONECT   30   22   27                                                       
CONECT   31    7   23                                                       
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0030200
HETATM    1  C1  UNL     1       5.541   2.709  -0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.640   1.478  -0.227  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.630   1.566   0.885  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.728   2.756   0.752  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.923   0.276   1.163  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.988   0.504   2.249  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.796   0.885   3.406  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.302  -0.268  -0.045  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.136  -0.610  -1.100  1.00  0.00           O  
HETATM   10  N2  UNL     1       1.043  -0.467  -0.232  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.446  -1.000  -1.422  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.993  -0.624  -1.562  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.531  -1.129  -2.781  1.00  0.00           O  
HETATM   14  N3  UNL     1      -1.530   0.024  -0.699  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.423   0.656   0.092  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.317   2.165  -0.234  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.265   2.975   0.584  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.061   4.430   0.167  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.809   2.911   2.037  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.859   0.253   0.105  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.303  -0.094  -1.199  1.00  0.00           O  
HETATM   22  N4  UNL     1      -4.657   0.191   1.044  1.00  0.00           N  
HETATM   23  C16 UNL     1      -4.819  -0.422   2.271  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.458  -1.729   2.503  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.277  -2.203   1.704  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.401  -2.752   0.433  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.277  -3.119  -0.346  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.996  -2.956   0.099  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.851  -2.425   1.345  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.966  -2.051   2.141  1.00  0.00           C  
HETATM   31  O4  UNL     1       0.159  -3.296  -0.657  1.00  0.00           O  
HETATM   32  C24 UNL     1       0.777  -2.437  -1.601  1.00  0.00           C  
HETATM   33  C25 UNL     1       0.641  -2.973  -3.005  1.00  0.00           C  
HETATM   34  C26 UNL     1       1.541  -2.236  -3.959  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.165  -4.418  -2.961  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.077   3.549  -0.790  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.482   2.450  -0.821  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.871   2.974   0.766  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.158   1.442  -1.228  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.286   0.585  -0.150  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.248   1.769   1.820  1.00  0.00           H  
HETATM   42  H7  UNL     1       1.837   2.573   1.372  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.243   3.642   1.141  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.360   2.903  -0.286  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.691  -0.466   1.503  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.542  -0.418   2.466  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.999   1.979   3.418  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.798   0.391   3.331  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.305   0.591   4.348  1.00  0.00           H  
HETATM   50  H15 UNL     1       3.888  -1.282  -1.003  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.950  -0.402  -2.250  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.337  -0.567  -3.615  1.00  0.00           H  
HETATM   53  H18 UNL     1      -2.111   0.634   1.180  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.286   2.458  -0.025  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.514   2.284  -1.314  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.316   2.736   0.450  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.562   4.628  -0.817  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.986   4.656   0.017  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.423   5.130   0.950  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.235   3.754   2.618  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.704   3.089   2.011  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.002   1.932   2.473  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.032  -0.910  -1.684  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.249   0.156   3.088  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.124  -2.196   3.253  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.292  -3.003  -0.208  1.00  0.00           H  
HETATM   67  H32 UNL     1      -2.608  -3.559  -1.333  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.101  -2.225   1.919  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.519  -1.648   3.092  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.860  -2.544  -1.369  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.392  -3.063  -3.359  1.00  0.00           H  
HETATM   72  H37 UNL     1       2.036  -2.957  -4.677  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.930  -1.579  -4.620  1.00  0.00           H  
HETATM   74  H39 UNL     1       2.375  -1.700  -3.482  1.00  0.00           H  
HETATM   75  H40 UNL     1       2.204  -4.480  -3.361  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.560  -5.086  -3.609  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.226  -4.790  -1.912  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   41
CONECT    4   42   43   44
CONECT    5    6    8   45
CONECT    6    7   46
CONECT    7   47   48   49
CONECT    8    9   10   10
CONECT    9   50
CONECT   10   11
CONECT   11   12   32   51
CONECT   12   13   14   14
CONECT   13   52
CONECT   14   15
CONECT   15   16   20   53
CONECT   16   17   54   55
CONECT   17   18   19   56
CONECT   18   57   58   59
CONECT   19   60   61   62
CONECT   20   21   22   22
CONECT   21   63
CONECT   22   23
CONECT   23   24   24   64
CONECT   24   25   65
CONECT   25   26   26   30
CONECT   26   27   66
CONECT   27   28   28   67
CONECT   28   29   31
CONECT   29   30   30   68
CONECT   30   69
CONECT   31   32
CONECT   32   33   70
CONECT   33   34   35   71
CONECT   34   72   73   74
CONECT   35   75   76   77
END

HMDB0030200
     RDKit          3D
Hovenine A
 77 78  0  0  0  0  0  0  0  0999 V2000
    5.5410    2.7091   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4775   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.5664    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    2.7558    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2758    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.5038    2.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.8846    3.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.2684   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -0.6096   -1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -0.4667   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0003   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -0.6239   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1290   -2.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    0.0243   -0.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    0.6557    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    2.1649   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    2.9748    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    4.4304    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    2.9106    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.2533    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -0.0943   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570    0.1905    1.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -0.4225    2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.7293    2.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769   -2.2029    1.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.7523    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -3.1187   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.9556    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4246    1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -2.0512    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -3.2962   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -2.4369   -1.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -2.9727   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.2359   -3.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -4.4179   -2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    3.5489   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817    2.4502   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    2.9740    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.4418   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    0.5855   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.7688    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.5734    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    3.6415    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.9029   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -0.4657    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -0.4178    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    1.9789    3.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    0.3910    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    0.5914    4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.2825   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -0.4022   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.5672   -3.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.6344    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    2.4577   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    2.2843   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    2.7355    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    4.6281   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    4.6558    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    5.1298    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    3.7542    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    3.0891    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022    1.9322    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.9103   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    0.1560    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -2.1956    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -3.0032   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -3.5588   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.2246    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.6477    3.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -2.5444   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.0629   -3.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.9565   -4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.5790   -4.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.6997   -3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -4.4800   -3.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -5.0863   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -4.7901   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 11  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Demethylfrangulanine	HMDB
N-[(10Z)-5,8-Dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentanimidate	HMDB

Chemical Formula

C₂₇H₄₂N₄O₄

Average Molecular Weight

486.6468

Monoisotopic Molecular Weight

486.320605852

IUPAC Name

(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid

Traditional Name

(Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-3-isopropyl-7-(2-methylpropyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)pentimidic acid

CAS Registry Number

52309-78-1

SMILES

CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C

InChI Identifier

InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-

InChI Key

ARFZEJYVBXGWDN-YPKPFQOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Alkyl aryl ether
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030200)
Cytoplasm (HMDB: HMDB0030200)

Source

Endogenous

Endogenous (HMDB: HMDB0030200)

Exogenous

Food

Food (HMDB: HMDB0030200)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.63 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	0.0053 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.66	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.04 m³·mol⁻¹	ChemAxon
Polarizability	52.95 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	222.053	30932474
DeepCCS	[M-H]-	219.658	30932474
DeepCCS	[M-2H]-	252.542	30932474
DeepCCS	[M+Na]+	227.966	30932474
AllCCS	[M+H]+	224.4	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.9	32859911
AllCCS	[M+Na]+	226.3	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.0	32859911
AllCCS	[M+HCOO]-	215.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hovenine A	CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	4281.2	Standard polar	33892256
Hovenine A	CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	3522.9	Standard non polar	33892256
Hovenine A	CCC(C)C(NC)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C	3435.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hovenine A,1TMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C	3378.4	Semi standard non polar	33892256
Hovenine A,1TMS,isomer #2	CCC(C)C(NC)/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3446.8	Semi standard non polar	33892256
Hovenine A,1TMS,isomer #3	CCC(C)C(NC)/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3414.0	Semi standard non polar	33892256
Hovenine A,1TMS,isomer #4	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C	3511.1	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C	3282.3	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #2	CCC(C)C(NC)/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C	3305.8	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #3	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)[Si](C)(C)C	3410.5	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #4	CCC(C)C(NC)/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3336.8	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #5	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C	3446.3	Semi standard non polar	33892256
Hovenine A,2TMS,isomer #6	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C	3437.4	Semi standard non polar	33892256
Hovenine A,3TMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C	3267.8	Semi standard non polar	33892256
Hovenine A,3TMS,isomer #2	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)[Si](C)(C)C	3368.1	Semi standard non polar	33892256
Hovenine A,3TMS,isomer #3	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)[Si](C)(C)C	3361.4	Semi standard non polar	33892256
Hovenine A,3TMS,isomer #4	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C	3418.2	Semi standard non polar	33892256
Hovenine A,4TMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)[Si](C)(C)C	3385.8	Semi standard non polar	33892256
Hovenine A,4TMS,isomer #1	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C)N(C)[Si](C)(C)C	3343.5	Standard non polar	33892256
Hovenine A,1TBDMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C	3568.2	Semi standard non polar	33892256
Hovenine A,1TBDMS,isomer #2	CCC(C)C(NC)/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3608.7	Semi standard non polar	33892256
Hovenine A,1TBDMS,isomer #3	CCC(C)C(NC)/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3588.8	Semi standard non polar	33892256
Hovenine A,1TBDMS,isomer #4	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C(C)(C)C	3697.7	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C	3645.8	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #2	CCC(C)C(NC)/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C	3650.9	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #3	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	3805.0	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #4	CCC(C)C(NC)/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C	3670.3	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #5	CCC(C)C(/C(O)=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C(C)(C)C	3822.1	Semi standard non polar	33892256
Hovenine A,2TBDMS,isomer #6	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C(C)(C)C	3824.2	Semi standard non polar	33892256
Hovenine A,3TBDMS,isomer #1	CCC(C)C(NC)/C(=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C	3759.6	Semi standard non polar	33892256
Hovenine A,3TBDMS,isomer #2	CCC(C)C(/C(=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	3966.4	Semi standard non polar	33892256
Hovenine A,3TBDMS,isomer #3	CCC(C)C(/C(=N/C1/C(O)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C	3950.1	Semi standard non polar	33892256
Hovenine A,3TBDMS,isomer #4	CCC(C)C(/C(O)=N/C1/C(O[Si](C)(C)C(C)(C)C)=N\C(CC(C)C)/C(O[Si](C)(C)C(C)(C)C)=N\C=C/C2=CC=C(C=C2)OC1C(C)C)N(C)[Si](C)(C)C(C)(C)C	3969.8	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 - Hovenine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9200200000-752d5fe94f02e54314b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenine A GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9200012000-8eef72be7aeb11577ba4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hovenine A 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 - Hovenine A 10V, Positive-QTOF	splash10-0k9i-1407900000-16ac8e0e74ada9ce24f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 20V, Positive-QTOF	splash10-0pb9-5409000000-e525d2c14b5b2ad338bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 40V, Positive-QTOF	splash10-0a4i-9002000000-c8529501e3e45895409e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 10V, Negative-QTOF	splash10-000i-0101900000-0f79b37e4b0fea447d8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 20V, Negative-QTOF	splash10-0a70-1305900000-6ba16a3ceb44f20ac947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 40V, Negative-QTOF	splash10-0pb9-8209000000-516031dffc6e7688ab29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 10V, Positive-QTOF	splash10-000i-0000900000-df793b4d59079d7e3bd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 20V, Positive-QTOF	splash10-000i-1103900000-90cdc5c77ef6d2c79e73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 40V, Positive-QTOF	splash10-0pb9-8209100000-4b061ce9c27f492b9b12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 10V, Negative-QTOF	splash10-000i-0001900000-0d28c70ac8609cb8abb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 20V, Negative-QTOF	splash10-052r-0009500000-87a1d4bd29342bb2e66c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hovenine A 40V, Negative-QTOF	splash10-0a4i-1029000000-3c97152e0a3af68ba2a7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002018

KNApSAcK ID

C00055458

Chemspider ID

4476718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318090

PDB ID

Not Available

ChEBI ID

175780

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1817871

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 Hovenine A (HMDB0030200)

MOL for HMDB0030200 (Hovenine A)

3D MOL for HMDB0030200 (Hovenine A)

3D SDF for HMDB0030200 (Hovenine A)

3D-SDF for HMDB0030200 (Hovenine A)

PDB for HMDB0030200 (Hovenine A)

3D PDB for HMDB0030200 (Hovenine A)

SMILES for HMDB0030200 (Hovenine A)

INCHI for HMDB0030200 (Hovenine A)

Structure for HMDB0030200 (Hovenine A)

3D Structure for HMDB0030200 (Hovenine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra