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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:13:31 UTC

Update Date

2021-09-26 22:51:28 UTC

HMDB ID

HMDB0244024

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexadecane, 1,1-dimethoxy-

Description

Hexadecane, 1,1-dimethoxy- belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Based on a literature review a significant number of articles have been published on Hexadecane, 1,1-dimethoxy-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexadecane, 1,1-dimethoxy- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexadecane, 1,1-dimethoxy- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244024
     RDKit          3D
Hexadecane, 1,1-dimethoxy-
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.8321   -3.8475   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.7119   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.7910    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.6603    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    0.1737   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.2775   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.8025   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.0430   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.5474   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5799   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.0552   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.9517   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.1553   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.0189   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.9671   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.3843    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.6222    1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -0.5787    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    2.4444    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476    2.4154    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -4.7542    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -3.4705    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -4.0569   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -3.1883   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -2.1874   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.3193    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -1.3860    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.0684    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.1739    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.5882   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.4522   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.9496    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.9596   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.1942    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.6716   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.9815   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.4519   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2130   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -1.1493   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.1419   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.2834   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.6529   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.6580   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.6525   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.5547   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.4208   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -0.5193   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.5086   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.3043   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.5770   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.6948   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    0.8383    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -1.2116    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.3324    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1027    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    3.2679    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    1.5128    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.5276    2.2580 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END


  Mrv1533004171508002D          

 20 19  0  0  0  0            999 V2000
   -0.1789   -9.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -9.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0823   -9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361  -10.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987  -10.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525  -10.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244024

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19-2)20-3/h18H,4-17H2,1-3H3

> <INCHI_KEY>
LACZJJJYINHZIR-UHFFFAOYSA-N

> <FORMULA>
C18H38O2

> <MOLECULAR_WEIGHT>
286.5

> <EXACT_MASS>
286.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00455117481269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethoxyhexadecane

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
6.833473525666665

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
87.9896

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecane, 1,1-dimethoxy-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244024
     RDKit          3D
Hexadecane, 1,1-dimethoxy-
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.8321   -3.8475   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.7119   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.7910    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.6603    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    0.1737   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.2775   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.8025   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.0430   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.5474   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5799   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.0552   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.9517   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.1553   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.0189   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.9671   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.3843    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.6222    1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -0.5787    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    2.4444    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476    2.4154    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -4.7542    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -3.4705    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -4.0569   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -3.1883   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -2.1874   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.3193    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -1.3860    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.0684    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.1739    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.5882   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.4522   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.9496    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.9596   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.1942    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.6716   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.9815   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.4519   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2130   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -1.1493   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.1419   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.2834   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.6529   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.6580   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.6525   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.5547   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.4208   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -0.5193   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.5086   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.3043   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.5770   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.6948   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    0.8383    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -1.2116    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.3324    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1027    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    3.2679    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    1.5128    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.5276    2.2580 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.334 -16.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.090 -16.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.734 -16.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.954 -17.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.378 -17.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.598 -18.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.022 -17.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.242 -18.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.666 -17.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.886 -18.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.310 -18.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.530 -19.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.954 -18.512   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.174 -19.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.598 -18.864   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.818 -19.804   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.242 -19.217   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.801 -17.338   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.225 -16.751   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0244024
HETATM    1  C1  UNL     1       6.832  -3.847  -0.108  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.804  -2.712  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.991  -1.791   0.945  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.990  -0.660   0.878  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.107   0.174  -0.361  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.086   1.277  -0.307  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.662   0.803  -0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.338  -0.043  -1.403  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.910  -0.547  -1.382  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.100   0.580  -1.371  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.470  -0.055  -1.349  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.585   0.952  -1.335  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.883   0.155  -1.313  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.089   1.019  -1.297  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.239   1.967  -0.167  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.350   1.384   1.205  1.00  0.00           C  
HETATM   17  O1  UNL     1      -4.264   0.622   1.604  1.00  0.00           O  
HETATM   18  C17 UNL     1      -4.669  -0.579   2.205  1.00  0.00           C  
HETATM   19  O2  UNL     1      -5.406   2.444   2.161  1.00  0.00           O  
HETATM   20  C18 UNL     1      -6.548   2.415   2.918  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.344  -4.754   0.312  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.662  -3.471   0.508  1.00  0.00           H  
HETATM   23  H3  UNL     1       7.165  -4.057  -1.158  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.804  -3.188  -0.198  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.895  -2.187  -1.171  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.775  -2.319   1.920  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.998  -1.386   1.040  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.999  -0.068   1.801  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.981  -1.174   0.866  1.00  0.00           H  
HETATM   30  H10 UNL     1       6.147   0.588  -0.452  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.890  -0.452  -1.256  1.00  0.00           H  
HETATM   32  H12 UNL     1       4.249   1.950   0.565  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.223   1.960  -1.194  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.538   0.194   0.717  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.954   1.672  -0.155  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.965  -0.981  -1.325  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.628   0.452  -2.330  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.771  -1.213  -0.531  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.767  -1.149  -2.303  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.001   1.142  -0.415  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.038   1.283  -2.190  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.580  -0.653  -2.277  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.551  -0.658  -0.431  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.534   1.652  -2.178  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.492   1.555  -0.400  1.00  0.00           H  
HETATM   46  H26 UNL     1      -3.906  -0.421  -2.279  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.855  -0.519  -0.464  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.272   1.509  -2.294  1.00  0.00           H  
HETATM   49  H29 UNL     1      -5.971   0.304  -1.225  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.167   2.577  -0.388  1.00  0.00           H  
HETATM   51  H31 UNL     1      -4.388   2.695  -0.147  1.00  0.00           H  
HETATM   52  H32 UNL     1      -6.312   0.838   1.400  1.00  0.00           H  
HETATM   53  H33 UNL     1      -5.267  -1.212   1.539  1.00  0.00           H  
HETATM   54  H34 UNL     1      -5.243  -0.332   3.104  1.00  0.00           H  
HETATM   55  H35 UNL     1      -3.728  -1.103   2.501  1.00  0.00           H  
HETATM   56  H36 UNL     1      -6.504   3.268   3.626  1.00  0.00           H  
HETATM   57  H37 UNL     1      -6.710   1.513   3.512  1.00  0.00           H  
HETATM   58  H38 UNL     1      -7.433   2.528   2.258  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   19   52
CONECT   17   18
CONECT   18   53   54   55
CONECT   19   20
CONECT   20   56   57   58
END

HMDB0244024
     RDKit          3D
Hexadecane, 1,1-dimethoxy-
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.8321   -3.8475   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.7119   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -1.7910    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.6603    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    0.1737   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.2775   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.8025   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.0430   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -0.5474   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5799   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.0552   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.9517   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.1553   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    1.0189   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2391    1.9671   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    1.3843    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.6222    1.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -0.5787    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    2.4444    2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5476    2.4154    2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -4.7542    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619   -3.4705    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -4.0569   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -3.1883   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954   -2.1874   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.3193    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -1.3860    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.0684    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -1.1739    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.5882   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.4522   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.9496    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    1.9596   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.1942    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    1.6716   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.9815   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    0.4519   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -1.2130   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668   -1.1493   -2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.1419   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.2834   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797   -0.6529   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.6580   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    1.6525   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.5547   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.4208   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -0.5193   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.5086   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.3043   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    2.5770   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.6948   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    0.8383    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665   -1.2116    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -0.3324    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1027    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    3.2679    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7097    1.5128    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4327    2.5276    2.2580 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₈O₂

Average Molecular Weight

286.5

Monoisotopic Molecular Weight

286.287180464

IUPAC Name

1,1-dimethoxyhexadecane

Traditional Name

hexadecane, 1,1-dimethoxy-

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(OC)OC

InChI Identifier

InChI=1S/C18H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19-2)20-3/h18H,4-17H2,1-3H3

InChI Key

LACZJJJYINHZIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.49	ALOGPS
logP	6.83	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	87.99 m³·mol⁻¹	ChemAxon
Polarizability	39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	173.221	30932474
DeepCCS	[M-H]-	169.231	30932474
DeepCCS	[M-2H]-	207.008	30932474
DeepCCS	[M+Na]+	182.673	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexadecane, 1,1-dimethoxy-	CCCCCCCCCCCCCCCC(OC)OC	2159.3	Standard polar	33892256
Hexadecane, 1,1-dimethoxy-	CCCCCCCCCCCCCCCC(OC)OC	1942.1	Standard non polar	33892256
Hexadecane, 1,1-dimethoxy-	CCCCCCCCCCCCCCCC(OC)OC	1944.6	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 - Hexadecane, 1,1-dimethoxy- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9850000000-783bedd88f5f4a279ed8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexadecane, 1,1-dimethoxy- 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 - Hexadecane, 1,1-dimethoxy- 10V, Positive-QTOF	splash10-000i-1090000000-61bcc64ce8ed20177beb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane, 1,1-dimethoxy- 20V, Positive-QTOF	splash10-052r-9350000000-fe58e247736234e0508d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane, 1,1-dimethoxy- 40V, Positive-QTOF	splash10-0a4l-9000000000-0fff0282ffba4ebe6e6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane, 1,1-dimethoxy- 10V, Negative-QTOF	splash10-000i-0090000000-82788fa4ee095f4f6814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane, 1,1-dimethoxy- 20V, Negative-QTOF	splash10-000i-0090000000-582c0285d1605c1cc242	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexadecane, 1,1-dimethoxy- 40V, Negative-QTOF	splash10-0ap0-9340000000-f2acaa025a3e8996f3c5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76037

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hexadecane, 1,1-dimethoxy- (HMDB0244024)

MOL for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

3D MOL for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

3D SDF for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

3D-SDF for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

PDB for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

3D PDB for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

SMILES for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

INCHI for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

Structure for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

3D Structure for HMDB0244024 (Hexadecane, 1,1-dimethoxy-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra