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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:29:40 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036359

Secondary Accession Numbers

HMDB36359

Metabolite Identification

Common Name

Pandanamine

Description

Pandanamine belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on Pandanamine.

Structure

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

HMDB0036359
     RDKit          3D
Pandanamine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.0797   -2.2877    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.1530    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -1.2244   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.1199   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.5065   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.8723   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    1.9022   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.4320   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.4776   -0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.0772    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.3725    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -1.3144   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.3399   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.8468    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -0.8632   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.2911    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5402   -0.0841    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.1425    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.7270    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -0.2194    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.9950    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.2388    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6616    2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -1.8587    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -2.8910    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -2.9445    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -2.1001   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.2859   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.3076   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.5025   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.2562   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.9465   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    2.1698    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.4428   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.1517   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.3559    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    1.6450    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.6734    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.5386    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.2003   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -2.3797    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.8095   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -1.2865   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    0.8121    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443    0.1614   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -0.9394    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END


  Mrv0541 05061309052D          

 23 24  0  0  0  0            999 V2000
   -3.9367    2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    5.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    6.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910    6.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    7.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    5.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    7.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    4.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    6.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036359

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-13-11-15(22-17(13)20)7-3-5-9-19-10-6-4-8-16-12-14(2)18(21)23-16/h7-8,11-12,19H,3-6,9-10H2,1-2H3/b15-7-,16-8-

> <INCHI_KEY>
UFHQEIRNGIAWOB-DUGOVBPYSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.65644482117813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}amino)butylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.8272068816666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.816031219252807

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
92.51359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}amino)butylidene]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036359
     RDKit          3D
Pandanamine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.0797   -2.2877    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.1530    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -1.2244   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.1199   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.5065   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.8723   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    1.9022   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.4320   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.4776   -0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.0772    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.3725    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -1.3144   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.3399   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.8468    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -0.8632   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.2911    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5402   -0.0841    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.1425    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.7270    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -0.2194    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.9950    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.2388    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6616    2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -1.8587    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -2.8910    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -2.9445    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -2.1001   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.2859   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.3076   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.5025   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.2562   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.9465   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    2.1698    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.4428   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.1517   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.3559    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    1.6450    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.6734    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.5386    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.2003   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -2.3797    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.8095   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -1.2865   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    0.8121    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443    0.1614   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -0.9394    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  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      -7.349   5.361   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.299  11.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.340  11.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.662  11.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.006  10.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.329  10.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.673  10.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.996  10.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.672  11.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.995  11.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.919   8.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.737  10.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.443   6.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.767  11.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.673   8.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.330  11.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.903   6.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.997  13.139   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.339  10.517   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -3.998   5.361   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.623  14.546   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.427   8.072   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.491  12.819   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11   13   15                                                       
CONECT   12   14   16                                                       
CONECT   13    1   11   17                                                  
CONECT   14    2   12   18                                                  
CONECT   15    7   11   22                                                  
CONECT   16    8   12   23                                                  
CONECT   17   13   20   22                                                  
CONECT   18   14   21   23                                                  
CONECT   19    9   10                                                       
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   15   17                                                       
CONECT   23   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0036359
HETATM    1  C1  UNL     1       6.080  -2.288   1.632  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.409  -1.153   0.914  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.765  -1.224  -0.221  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.283   0.120  -0.535  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.584   0.507  -1.589  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.128   1.872  -1.851  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.605   1.902  -1.926  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.000   1.432  -0.618  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.406   1.478  -0.730  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.152   1.077   0.420  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.052  -0.372   0.748  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.543  -1.314  -0.280  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.949  -1.340  -0.621  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.925  -0.847   0.109  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.365  -0.863  -0.232  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.074  -0.291   0.719  1.00  0.00           C  
HETATM   17  C16 UNL     1      -7.540  -0.084   0.803  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.122   0.142   1.759  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.450   0.727   2.815  1.00  0.00           O  
HETATM   20  O2  UNL     1      -3.861  -0.219   1.333  1.00  0.00           O  
HETATM   21  O3  UNL     1       4.676   0.995   0.476  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.378   0.239   1.394  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.895   0.662   2.447  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.856  -1.859   2.305  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.362  -2.891   2.190  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.633  -2.944   0.911  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.608  -2.100  -0.827  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.342  -0.286  -2.307  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.559   2.308  -2.776  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.451   2.502  -0.990  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.252   1.256  -2.748  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.284   2.947  -2.158  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.312   2.170   0.158  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.426   0.443  -0.397  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.826   2.152  -1.351  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.195   1.356   0.217  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.848   1.645   1.328  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.013  -0.673   1.040  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.630  -0.539   1.703  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.884  -1.200  -1.210  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.277  -2.380   0.040  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.243  -1.810  -1.574  1.00  0.00           H  
HETATM   43  H20 UNL     1      -5.766  -1.286  -1.138  1.00  0.00           H  
HETATM   44  H21 UNL     1      -7.766   0.812   1.450  1.00  0.00           H  
HETATM   45  H22 UNL     1      -7.944   0.161  -0.192  1.00  0.00           H  
HETATM   46  H23 UNL     1      -8.056  -0.939   1.266  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4   27
CONECT    4    5    5   21
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   42
CONECT   14   15   20
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44   45   46
CONECT   18   19   19   20
CONECT   21   22
CONECT   22   23   23
END

HMDB0036359
     RDKit          3D
Pandanamine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.0797   -2.2877    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089   -1.1530    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -1.2244   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.1199   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.5065   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.8723   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    1.9022   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.4320   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.4776   -0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525    1.0772    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.3725    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -1.3144   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.3399   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.8468    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -0.8632   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -0.2911    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5402   -0.0841    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.1425    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.7270    2.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -0.2194    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.9950    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.2388    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6616    2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8562   -1.8587    2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -2.8910    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -2.9445    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -2.1001   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -0.2859   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    2.3076   -2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.5025   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.2562   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    2.9465   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122    2.1698    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    0.4428   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    2.1517   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    1.3559    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    1.6450    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.6734    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -0.5386    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -1.2003   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -2.3797    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.8095   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660   -1.2865   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663    0.8121    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9443    0.1614   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -0.9394    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 20 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pandanamine	MeSH

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Weight

317.3795

Monoisotopic Molecular Weight

317.162708229

IUPAC Name

(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}amino)butylidene]-2,5-dihydrofuran-2-one

Traditional Name

(5Z)-3-methyl-5-[4-({4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}amino)butylidene]furan-2-one

CAS Registry Number

Not Available

SMILES

CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C18H23NO4/c1-13-11-15(22-17(13)20)7-3-5-9-19-10-6-4-8-16-12-14(2)18(21)23-16/h7-8,11-12,19H,3-6,9-10H2,1-2H3/b15-7-,16-8-

InChI Key

UFHQEIRNGIAWOB-DUGOVBPYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Dicarboxylic acid or derivatives
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Secondary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036359)

Cellular substructure

Membrane (HMDB: HMDB0036359)

Source

Exogenous

Food

Food (HMDB: HMDB0036359)

Not Available

Nutrient (HMDB: HMDB0036359)

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
Water Solubility	0.016 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.83	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.51 m³·mol⁻¹	ChemAxon
Polarizability	35.66 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	178.026	31661259
DarkChem	[M-H]-	177.365	31661259
DeepCCS	[M+H]+	183.37	30932474
DeepCCS	[M-H]-	181.012	30932474
DeepCCS	[M-2H]-	213.898	30932474
DeepCCS	[M+Na]+	189.463	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	180.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pandanamine	CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1	3767.5	Standard polar	33892256
Pandanamine	CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1	3131.4	Standard non polar	33892256
Pandanamine	CC1=C\C(OC1=O)=C\CCCNCCC\C=C1/OC(=O)C(C)=C1	2935.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pandanamine,1TMS,isomer #1	CC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)[Si](C)(C)C)OC1=O	3042.6	Semi standard non polar	33892256
Pandanamine,1TMS,isomer #1	CC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)[Si](C)(C)C)OC1=O	2790.8	Standard non polar	33892256
Pandanamine,1TBDMS,isomer #1	CC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)[Si](C)(C)C(C)(C)C)OC1=O	3241.5	Semi standard non polar	33892256
Pandanamine,1TBDMS,isomer #1	CC1=C/C(=C/CCCN(CCC/C=C2/C=C(C)C(=O)O2)[Si](C)(C)C(C)(C)C)OC1=O	2997.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pandanamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-7920000000-50d7d9afe25004b2b000	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pandanamine 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 - Pandanamine 10V, Positive-QTOF	splash10-014l-0297000000-78cd4efd2f1bbcbf26d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 20V, Positive-QTOF	splash10-0ufv-7891000000-8b2ed4f59c0e710aaba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 40V, Positive-QTOF	splash10-0udi-9800000000-29da80b1ccfcc14dc318	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 10V, Negative-QTOF	splash10-014i-1059000000-6d19bb1709c814bcd1fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 20V, Negative-QTOF	splash10-014i-6279000000-a9b2e51d891acc8b7c96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 40V, Negative-QTOF	splash10-00bi-8690000000-2650633e9696d000e5e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 10V, Negative-QTOF	splash10-014i-0059000000-564851365fb8e01655cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 20V, Negative-QTOF	splash10-01ba-5091000000-6e6fa64158119e3bcdde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 40V, Negative-QTOF	splash10-00kb-9310000000-50b43f75f2658925137e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 10V, Positive-QTOF	splash10-014i-0059000000-9e310ddfb6677d147238	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 20V, Positive-QTOF	splash10-0udl-0391000000-580522fa675addeae3c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandanamine 40V, Positive-QTOF	splash10-0udi-0930000000-8f8b7e41fc4779f39a27	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB015234

KNApSAcK ID

C00043221

Chemspider ID

556869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

641595

PDB ID

Not Available

ChEBI ID

174314

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

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

Showing metabocard for Pandanamine (HMDB0036359)

MOL for HMDB0036359 (Pandanamine)

3D MOL for HMDB0036359 (Pandanamine)

3D SDF for HMDB0036359 (Pandanamine)

3D-SDF for HMDB0036359 (Pandanamine)

PDB for HMDB0036359 (Pandanamine)

3D PDB for HMDB0036359 (Pandanamine)

SMILES for HMDB0036359 (Pandanamine)

INCHI for HMDB0036359 (Pandanamine)

Structure for HMDB0036359 (Pandanamine)

3D Structure for HMDB0036359 (Pandanamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra