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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:06:11 UTC

Update Date

2023-02-21 17:24:38 UTC

HMDB ID

HMDB0035156

Secondary Accession Numbers

HMDB35156

Metabolite Identification

Common Name

Neryl formate

Description

Neryl formate, also known as neryl formic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Neryl formate.

Structure

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

HMDB0035156
     RDKit          3D
Neryl formate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2321   -0.3819    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.6487    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.9245    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.4173   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.8681   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6494   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.7895   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.3755   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.3725   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.6578    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.5288    1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.5395    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.4329    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.3074    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.6400   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.0342    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.6678    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3969    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.6685    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    1.1941   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.6168   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.5036   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.0256    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -2.5423   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.9886   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.5873   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.7058   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.2651   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.2806    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.1703    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.4016    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
M  END

HMDB0035156
     RDKit          3D
Neryl formate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2321   -0.3819    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.6487    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.9245    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.4173   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.8681   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6494   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.7895   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.3755   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.3725   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.6578    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.5288    1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.5395    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.4329    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.3074    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.6400   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.0342    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.6678    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3969    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.6685    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    1.1941   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.6168   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.5036   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.0256    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -2.5423   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.9886   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.5873   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.7058   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.2651   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.2806    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.1703    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.4016    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.002   3.467   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.002   1.927   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.334   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335   1.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.335   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335   3.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.002  -1.156   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.002  -2.697   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.334  -3.467   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0035156
HETATM    1  C1  UNL     1       3.232  -0.382   0.756  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.188   0.649   0.548  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.287   1.924   1.323  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.214   0.417  -0.303  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.183  -0.868  -1.032  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.088  -1.649  -0.739  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.215  -0.790  -1.176  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.291  -0.375  -2.640  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.143  -0.373  -0.363  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.251  -0.658   1.077  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.222   0.529   1.858  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.161   1.539   1.723  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.080   1.433   0.892  1.00  0.00           O  
HETATM   14  H1  UNL     1       2.768  -1.307   1.156  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.780  -0.640  -0.185  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.007  -0.034   1.486  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.695   1.668   2.321  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.304   2.397   1.470  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.930   2.669   0.783  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.461   1.194  -0.434  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.249  -0.617  -2.120  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.017  -1.504  -0.725  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.128  -2.026   0.268  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.127  -2.542  -1.430  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.608  -0.989  -3.249  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.319  -0.587  -2.972  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.069   0.706  -2.673  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.939   0.265  -0.796  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.433  -1.281   1.461  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.211  -1.170   1.333  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.031   2.402   2.382  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9    9
CONECT    8   25   26   27
CONECT    9   10   28
CONECT   10   11   29   30
CONECT   11   12
CONECT   12   13   13   31
END

HMDB0035156
     RDKit          3D
Neryl formate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2321   -0.3819    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.6487    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.9245    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.4173   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.8681   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6494   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.7895   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911   -0.3755   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.3725   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -0.6578    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    0.5288    1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    1.5395    1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    1.4329    0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.3074    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.6400   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -0.0342    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.6678    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    2.3969    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    2.6685    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    1.1941   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.6168   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -1.5036   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.0256    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -2.5423   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -0.9886   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.5873   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    0.7058   -2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.2651   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.2806    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -1.1703    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.4016    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neryl formic acid	Generator
(2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formate	HMDB
(2E)-3,7-Dimethyl-2,6-octadienyl formate	HMDB
(2E)-3,7-Dimethylocta-2,6-dien-1-yl formate	HMDB
(e)-3,7-Dimethyl-2,6-octadienyl formate	HMDB
(e)-Geranyl formate	HMDB
3,7-Dimethyl-1-formate(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-formic acid	HMDB
3,7-Dimethyl-formate(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-formate(e)-2,6-octadien-1-ol	HMDB
FEMA 2514	HMDB
Formic acid, geraniol ester	HMDB
Geraniol formate	HMDB
Geranyl methanoate	HMDB
trans-3, 7-Dimethyl-2,6-octadien-1-yl formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-ol formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl formate	HMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl formic acid	Generator
Neryl formate	MeSH

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate

Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate

CAS Registry Number

105-86-2

SMILES

CC(C)=CCC\C(C)=C/COC=O

InChI Identifier

InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-

InChI Key

FQMZVFJYMPNUCT-XFFZJAGNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
Acyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010623 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035156)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035156)

Source

Endogenous

Endogenous (HMDB: HMDB0035156)

Plant

Plant (HMDB: HMDB0035156)

Animal

Animal (HMDB: HMDB0035156)

Exogenous

Food

Food (HMDB: HMDB0035156)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)

Exogenous (HMDB: HMDB0035156)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035156)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035156)

Lipid metabolism pathway (HMDB: HMDB0035156)

Cellular process

Cell signaling (HMDB: HMDB0035156)

Biochemical process

Lipid transport (HMDB: HMDB0035156)

Role

Biological role

Energy source (HMDB: HMDB0035156)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035156)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0035156)

Fragrance (HMDB: HMDB0035156)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	113.00 to 114.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	23.73 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.250	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	3.73	ALOGPS
logP	2.89	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.84 m³·mol⁻¹	ChemAxon
Polarizability	21.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.716	31661259
DarkChem	[M-H]-	140.817	31661259
DeepCCS	[M+H]+	144.905	30932474
DeepCCS	[M-H]-	142.069	30932474
DeepCCS	[M-2H]-	178.529	30932474
DeepCCS	[M+Na]+	154.067	30932474
AllCCS	[M+H]+	143.8	32859911
AllCCS	[M+H-H2O]+	140.0	32859911
AllCCS	[M+NH4]+	147.4	32859911
AllCCS	[M+Na]+	148.4	32859911
AllCCS	[M-H]-	144.4	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.79 minutes	32390414
Predicted by Siyang on May 30, 2022	13.4031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2258.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	573.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	66.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1128.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1021.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neryl formate	CC(C)=CCC\C(C)=C/COC=O	1671.8	Standard polar	33892256
Neryl formate	CC(C)=CCC\C(C)=C/COC=O	1283.4	Standard non polar	33892256
Neryl formate	CC(C)=CCC\C(C)=C/COC=O	1376.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Neryl formate EI-B (Non-derivatized)	splash10-014l-9000000000-279f1c08bc764167c2f4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Neryl formate EI-B (Non-derivatized)	splash10-014l-9000000000-279f1c08bc764167c2f4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9500000000-f6d47fb49d3834afd61d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl formate 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 - Neryl formate 10V, Positive-QTOF	splash10-0019-1900000000-06d3c97a8ca0a1cc8d1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 20V, Positive-QTOF	splash10-0019-7900000000-3bfc9be480877bab35e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 40V, Positive-QTOF	splash10-0gb9-9100000000-28bc37ea6abd65905000	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 10V, Negative-QTOF	splash10-001i-1900000000-ade5c751ea0a3e26ed3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 20V, Negative-QTOF	splash10-000x-7900000000-9eaa4f1b629cf5736854	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 40V, Negative-QTOF	splash10-0006-9300000000-171cc34cdc7bca93e068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 10V, Negative-QTOF	splash10-00kr-3900000000-868c0bbad6e5e2b8d616	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 20V, Negative-QTOF	splash10-0006-9100000000-cdc566fe5ffa0c9ffc61	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 40V, Negative-QTOF	splash10-003i-9800000000-2d5268d90f70a9b33bc1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 10V, Positive-QTOF	splash10-001i-9400000000-bfb585f4bf75db05f0ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 20V, Positive-QTOF	splash10-053r-9200000000-33ab82b40fbcbfe30062	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl formate 40V, Positive-QTOF	splash10-014l-9000000000-37e6869678099c1891c0	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020002

KNApSAcK ID

Not Available

Chemspider ID

4510981

KEGG Compound ID

C12294

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5354882

PDB ID

Not Available

ChEBI ID

31648

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Neryl formate (HMDB0035156)

MOL for HMDB0035156 (Neryl formate)

3D MOL for HMDB0035156 (Neryl formate)

3D SDF for HMDB0035156 (Neryl formate)

3D-SDF for HMDB0035156 (Neryl formate)

PDB for HMDB0035156 (Neryl formate)

3D PDB for HMDB0035156 (Neryl formate)

SMILES for HMDB0035156 (Neryl formate)

INCHI for HMDB0035156 (Neryl formate)

Structure for HMDB0035156 (Neryl formate)

3D Structure for HMDB0035156 (Neryl formate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra