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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:24:47 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039060

Secondary Accession Numbers

HMDB39060

Metabolite Identification

Common Name

(S)-Neomammein

Description

(S)-Neomammein belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton (S)-Neomammein has been detected, but not quantified in, fruits. This could make (S)-neomammein a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Neomammein.

Structure

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


  Mrv0541 05061310492D          

 27 28  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 16  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0039060
     RDKit          3D
(S)-Neomammein
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9151   -4.5470    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.9305   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.8064    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.2178    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -4.0331    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -3.5025   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -4.3124   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2093   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.3770   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0100   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.3963   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5653   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.7195   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    1.5444   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.2481    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.3093    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.8758    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.1929    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.3996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3070    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.8483   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    3.1296   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    4.0971    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    3.6803   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.9478    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.4700    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -1.8553    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.7083    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -4.9449   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -5.3077    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.0934   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -4.7450   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.9069    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -3.5528    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -5.1180    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    2.4686   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8418   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.5276   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    1.1048   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    2.2753    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.2445    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.2560    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.4687    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.5714    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.8917   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.1583    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.8440    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.1676   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.8186    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    5.0855    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    4.2595    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    4.3802   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.8371   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    4.2386   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0467    1.2230 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
M  END


  Mrv0541 05061310492D          

 27 28  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 16  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039060

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3

> <INCHI_KEY>
FSOGIJPGPZWNGO-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.4547

> <EXACT_MASS>
372.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82306861369998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.989066215333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.081068555646235

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.875553589270423

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1947033478366516

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
107.44239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039060
     RDKit          3D
(S)-Neomammein
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9151   -4.5470    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.9305   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.8064    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.2178    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -4.0331    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -3.5025   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -4.3124   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2093   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.3770   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0100   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.3963   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5653   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.7195   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    1.5444   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.2481    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.3093    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.8758    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.1929    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.3996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3070    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.8483   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    3.1296   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    4.0971    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    3.6803   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.9478    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.4700    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -1.8553    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.7083    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -4.9449   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -5.3077    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.0934   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -4.7450   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.9069    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -3.5528    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -5.1180    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    2.4686   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8418   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.5276   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    1.1048   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    2.2753    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.2445    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.2560    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.4687    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.5714    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.8917   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.1583    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.8440    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.1676   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.8186    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    5.0855    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    4.2595    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    4.3802   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.8371   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    4.2386   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0467    1.2230 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    1    8                                                       
CONECT    7    2   13                                                       
CONECT    8    6   14                                                       
CONECT    9   10   12                                                       
CONECT   10    9   15                                                       
CONECT   11   14   16                                                       
CONECT   12    3    4    9                                                  
CONECT   13    5    7   19                                                  
CONECT   14    8   11   17                                                  
CONECT   15   10   20   21                                                  
CONECT   16   11   23   27                                                  
CONECT   17   14   20   22                                                  
CONECT   18   19   21   22                                                  
CONECT   19   13   18   24                                                  
CONECT   20   15   17   25                                                  
CONECT   21   15   18   26                                                  
CONECT   22   17   18   27                                                  
CONECT   23   16                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039060
HETATM    1  C1  UNL     1      -3.915  -4.547   0.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.600  -3.930  -0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.615  -3.806   0.739  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.321  -3.218   0.396  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.780  -4.033   0.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.982  -3.502  -0.293  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.923  -4.312  -0.563  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.139  -2.209  -0.363  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.164  -1.377  -0.083  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.409   0.010  -0.178  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.765   0.396  -0.548  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.598  -0.565  -0.836  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.368   1.720  -0.643  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.778   1.544  -1.309  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.653   2.248   0.763  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.624   1.309   1.475  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.389   0.876   0.119  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.494   2.193   0.060  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.875   0.400   0.513  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.003   1.307   0.833  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.669   1.848  -0.356  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.823   3.130  -0.550  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.320   4.097   0.452  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.506   3.680  -1.771  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.071  -0.948   0.592  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.278  -1.470   0.972  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.055  -1.855   0.294  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.550  -3.708   0.554  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.441  -4.945  -0.759  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.687  -5.308   0.894  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.869  -3.093  -0.970  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.203  -4.745  -1.058  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.356  -4.907   0.965  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.025  -3.553   1.735  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.667  -5.118   0.132  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.878   2.469  -1.234  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.385   0.842  -0.738  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.240   2.528  -1.412  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.568   1.105  -2.300  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.761   2.275   1.392  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.128   3.245   0.755  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.396   0.256   1.268  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.481   1.469   2.560  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.685   1.571   1.261  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.065   2.892  -0.133  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.511   2.158   1.414  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.664   0.844   1.565  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.047   1.168  -1.101  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.603   3.819   1.498  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.821   5.085   0.289  1.00  0.00           H  
HETATM   51  H24 UNL     1      -1.228   4.259   0.387  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.315   4.380  -1.476  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.011   2.837  -2.314  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.813   4.239  -2.418  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.124  -1.047   1.223  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5   27
CONECT    5    6   35
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   17
CONECT   11   12   12   13
CONECT   13   14   15   36
CONECT   14   37   38   39
CONECT   15   16   40   41
CONECT   16   42   43   44
CONECT   17   18   19   19
CONECT   18   45
CONECT   19   20   25
CONECT   20   21   46   47
CONECT   21   22   22   48
CONECT   22   23   24
CONECT   23   49   50   51
CONECT   24   52   53   54
CONECT   25   26   27   27
CONECT   26   55
END

HMDB0039060
     RDKit          3D
(S)-Neomammein
 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9151   -4.5470    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -3.9305   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.8064    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -3.2178    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -4.0331    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -3.5025   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -4.3124   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -2.2093   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -1.3770   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.0100   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.3963   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.5653   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.7195   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    1.5444   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.2481    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.3093    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.8758    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.1929    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.3996    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3070    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    1.8483   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    3.1296   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    4.0971    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    3.6803   -1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.9478    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.4700    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -1.8553    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498   -3.7083    0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -4.9449   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -5.3077    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -3.0934   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -4.7450   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -4.9069    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -3.5528    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -5.1180    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    2.4686   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    0.8418   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.5276   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    1.1048   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    2.2753    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.2445    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.2560    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.4687    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.5714    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    2.8917   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107    2.1583    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    0.8440    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    1.1676   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    3.8186    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    5.0855    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    4.2595    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    4.3802   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    2.8371   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    4.2386   -2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.0467    1.2230 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₅

Average Molecular Weight

372.4547

Monoisotopic Molecular Weight

372.193674006

IUPAC Name

5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one

Traditional Name

5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propylchromen-2-one

CAS Registry Number

5022-20-8

SMILES

CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC

InChI Identifier

InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3

InChI Key

FSOGIJPGPZWNGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039060)

Cellular substructure

Membrane (HMDB: HMDB0039060)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039060)

Source

Exogenous

Food

Food (HMDB: HMDB0039060)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039060)

Not Available

Nutrient (HMDB: HMDB0039060)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 °C	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	0.014 g/L	ALOGPS
logP	4.42	ALOGPS
logP	5.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.88	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.44 m³·mol⁻¹	ChemAxon
Polarizability	41.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	187.621	31661259
DarkChem	[M-H]-	186.573	31661259
DeepCCS	[M+H]+	194.8	30932474
DeepCCS	[M-H]-	191.977	30932474
DeepCCS	[M-2H]-	226.867	30932474
DeepCCS	[M+Na]+	201.962	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Neomammein	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC	3715.3	Standard polar	33892256
(S)-Neomammein	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC	2762.6	Standard non polar	33892256
(S)-Neomammein	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC	2954.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Neomammein,1TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2846.9	Semi standard non polar	33892256
(S)-Neomammein,1TMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C12	2816.6	Semi standard non polar	33892256
(S)-Neomammein,2TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2855.2	Semi standard non polar	33892256
(S)-Neomammein,1TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3056.0	Semi standard non polar	33892256
(S)-Neomammein,1TBDMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C12	3030.4	Semi standard non polar	33892256
(S)-Neomammein,2TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3260.5	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 - (S)-Neomammein GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-3019000000-db07a9c58523c6fc087d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Neomammein GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-5010890000-ced6b9cc4e2c2d2945c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Neomammein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Neomammein 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 - (S)-Neomammein 10V, Positive-QTOF	splash10-00di-1009000000-3ca95f60847da9072052	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 20V, Positive-QTOF	splash10-066r-6029000000-3b66348ad884369cf646	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 40V, Positive-QTOF	splash10-0aor-9031000000-8163b2fe90a4d81160d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 10V, Negative-QTOF	splash10-00di-0019000000-ba87286bbd3dc2851579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 20V, Negative-QTOF	splash10-000i-4095000000-ca77d28a506b8a1d3f8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 40V, Negative-QTOF	splash10-05mx-5290000000-3d23cd84107190b47fc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 10V, Negative-QTOF	splash10-00di-0009000000-8b1d1af79f7afb82fefe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 20V, Negative-QTOF	splash10-00di-0029000000-912d3b33d7051e2f7d32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 40V, Negative-QTOF	splash10-0c04-1091000000-19f8421561ce6532369c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 10V, Positive-QTOF	splash10-00di-0009000000-09ceb5e8e50add812652	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 20V, Positive-QTOF	splash10-00xr-0039000000-7cce150068d44138fff1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Neomammein 40V, Positive-QTOF	splash10-05n0-7091000000-e67eb67723683b16b777	2021-09-25	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

FDB018558

KNApSAcK ID

C00044906

Chemspider ID

8514706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10339247

PDB ID

Not Available

ChEBI ID

174953

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 (S)-Neomammein (HMDB0039060)

MOL for HMDB0039060 ((S)-Neomammein)

3D MOL for HMDB0039060 ((S)-Neomammein)

3D SDF for HMDB0039060 ((S)-Neomammein)

3D-SDF for HMDB0039060 ((S)-Neomammein)

PDB for HMDB0039060 ((S)-Neomammein)

3D PDB for HMDB0039060 ((S)-Neomammein)

SMILES for HMDB0039060 ((S)-Neomammein)

INCHI for HMDB0039060 ((S)-Neomammein)

Structure for HMDB0039060 ((S)-Neomammein)

3D Structure for HMDB0039060 ((S)-Neomammein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra