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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:50:03 UTC

Update Date

2023-02-21 17:25:27 UTC

HMDB ID

HMDB0036669

Secondary Accession Numbers

HMDB36669

Metabolite Identification

Common Name

(+)-Myrtenyl formate

Description

(+)-Myrtenyl formate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (+)-Myrtenyl formate.

Structure

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

HMDB0036669
     RDKit          3D
(+)-Myrtenyl formate
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5551    1.6035   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.2822    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.2158    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.9390   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.7462   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.3015   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.0133   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    0.5730   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.3056    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0604    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    1.1300   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.2052    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.6147    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.6624   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.3788    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.8265   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    1.1945    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.0603    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.5996    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -1.4276   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.7535   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.0388   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.2624   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    1.6046   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.5545   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.5388    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0113    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.3138   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.9809    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 12  2  1  0
 13  4  1  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
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0036669
     RDKit          3D
(+)-Myrtenyl formate
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5551    1.6035   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.2822    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.2158    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.9390   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.7462   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.3015   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.0133   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    0.5730   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.3056    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0604    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    1.1300   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.2052    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.6147    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.6624   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.3788    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.8265   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    1.1945    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.0603    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.5996    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -1.4276   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.7535   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.0388   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.2624   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    1.6046   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.5545   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.5388    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0113    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.3138   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.9809    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 12  2  1  0
 13  4  1  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
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  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      -0.771  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.771  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.562  -3.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.893  -3.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.893  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.562  -0.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.562  -2.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.524  -3.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.106  -2.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.562   0.769   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.771   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.771   3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.106   3.852   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    1    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0036669
HETATM    1  C1  UNL     1      -1.555   1.603  -0.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.383   0.282   0.532  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.048   0.216   1.882  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.645  -0.939  -0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.197  -0.746  -1.730  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.246  -0.301  -1.748  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.812   0.013  -0.597  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.174   0.573  -0.528  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.997  -0.306   0.248  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.325   0.060   0.423  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.793   1.130  -0.083  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.051  -0.205   0.651  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.553  -1.615   0.515  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.106   1.662  -1.123  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.106   2.379   0.524  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.624   1.826  -0.206  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.481   1.194   2.171  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.343  -0.060   2.700  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.829  -0.600   1.879  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.608  -1.428  -0.177  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.269  -1.754  -2.236  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.838  -0.039  -2.268  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.749  -0.262  -2.710  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.201   1.605  -0.122  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.613   0.554  -1.549  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.009  -0.539   0.989  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.554  -0.011   1.592  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.080  -2.314  -0.029  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.019  -1.981   1.457  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   12
CONECT    3   17   18   19
CONECT    4    5   13   20
CONECT    5    6   21   22
CONECT    6    7    7   23
CONECT    7    8   12
CONECT    8    9   24   25
CONECT    9   10
CONECT   10   11   11   26
CONECT   12   13   27
CONECT   13   28   29
END

HMDB0036669
     RDKit          3D
(+)-Myrtenyl formate
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5551    1.6035   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826    0.2822    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.2158    1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.9390   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -0.7462   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.3015   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.0133   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    0.5730   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.3056    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.0604    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    1.1300   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.2052    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.6147    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    1.6624   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.3788    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.8265   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    1.1945    2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.0603    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.5996    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -1.4276   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.7535   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.0388   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -0.2624   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    1.6046   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.5545   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -0.5388    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0113    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -2.3138   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.9809    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  1  0
 12  2  1  0
 13  4  1  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
  8 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Myrtenyl formic acid	Generator
(7,7-Dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formate	HMDB
FEMA 3405	HMDB
Myrtenyl formate	HMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formic acid	Generator

Chemical Formula

C₁₁H₁₆O₂

Average Molecular Weight

180.2435

Monoisotopic Molecular Weight

180.115029756

IUPAC Name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate

Traditional Name

{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate

CAS Registry Number

72928-52-0

SMILES

CC1(C)C2CC1C(COC=O)=CC2

InChI Identifier

InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3

InChI Key

QHPJGDWWLWJMPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Bicyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	127.00 to 130.00 °C. @ 40.00 mm Hg	The Good Scents Company Information System
Water Solubility	89.95 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.127 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	3.27	ALOGPS
logP	1.91	ChemAxon
logS	-2.6	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	3	ChemAxon
Refractivity	51.16 m³·mol⁻¹	ChemAxon
Polarizability	20.29 Å³	ChemAxon
Number of Rings	2	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]+	140.983	31661259
DarkChem	[M-H]-	138.385	31661259
DeepCCS	[M+H]+	147.588	30932474
DeepCCS	[M-H]-	143.907	30932474
DeepCCS	[M-2H]-	181.017	30932474
DeepCCS	[M+Na]+	156.68	30932474
AllCCS	[M+H]+	139.9	32859911
AllCCS	[M+H-H2O]+	135.8	32859911
AllCCS	[M+NH4]+	143.7	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	145.9	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.	5.26 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1798.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	366.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	425.1 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	600.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	951.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.2 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	1143.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	335.5 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	36.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Myrtenyl formate	CC1(C)C2CC1C(COC=O)=CC2	1765.7	Standard polar	33892256
(+)-Myrtenyl formate	CC1(C)C2CC1C(COC=O)=CC2	1254.9	Standard non polar	33892256
(+)-Myrtenyl formate	CC1(C)C2CC1C(COC=O)=CC2	1316.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (+)-Myrtenyl formate EI-B (Non-derivatized)	splash10-0006-9200000000-3fdb69148a6dde9d4d4e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (+)-Myrtenyl formate EI-B (Non-derivatized)	splash10-0006-9200000000-3fdb69148a6dde9d4d4e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Myrtenyl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00a6-9800000000-ef0d5c689992d27305fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Myrtenyl formate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Myrtenyl 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 - (+)-Myrtenyl formate 10V, Positive-QTOF	splash10-001r-0900000000-067386f581c4610a4270	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Positive-QTOF	splash10-000i-0900000000-0f6ffa626b2c6de7136b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Positive-QTOF	splash10-001r-9500000000-4dca13820ac5a18055b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Negative-QTOF	splash10-004i-0900000000-aec045f68d257b956bfe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Negative-QTOF	splash10-0fbc-2900000000-fe5b625bb9cf3891bf5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Negative-QTOF	splash10-00xu-3900000000-32c507f1312db92ecec9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Negative-QTOF	splash10-003r-0900000000-8bd2c51b1c9373c0898a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Negative-QTOF	splash10-000f-8900000000-b038eb63282e9a2b08e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Negative-QTOF	splash10-0gc4-1900000000-a37695b426dd68dbb5c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 10V, Positive-QTOF	splash10-000i-0900000000-265cb870a5c5c22ae6d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 20V, Positive-QTOF	splash10-000i-0900000000-f6311251338e023b661e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Myrtenyl formate 40V, Positive-QTOF	splash10-014i-0900000000-fd3250412d66b4a0b701	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

FDB015598

KNApSAcK ID

Not Available

Chemspider ID

4934572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6429195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1436271

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 (+)-Myrtenyl formate (HMDB0036669)

MOL for HMDB0036669 ((+)-Myrtenyl formate)

3D MOL for HMDB0036669 ((+)-Myrtenyl formate)

3D SDF for HMDB0036669 ((+)-Myrtenyl formate)

3D-SDF for HMDB0036669 ((+)-Myrtenyl formate)

PDB for HMDB0036669 ((+)-Myrtenyl formate)

3D PDB for HMDB0036669 ((+)-Myrtenyl formate)

SMILES for HMDB0036669 ((+)-Myrtenyl formate)

INCHI for HMDB0036669 ((+)-Myrtenyl formate)

Structure for HMDB0036669 ((+)-Myrtenyl formate)

3D Structure for HMDB0036669 ((+)-Myrtenyl formate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra