NP-MRD: Showing NP-Card for 9-Heptadecenoic acid (NP0012246)

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Record Information

Version

2.0

Created at

2021-01-05 21:41:18 UTC

Updated at

2021-08-19 23:59:49 UTC

NP-MRD ID

NP0012246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-Heptadecenoic acid

Provided By

NPAtlas

Description

9Z-Heptadecenoic acid, also known as cis-9-heptadecenoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 9Z-Heptadecenoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 9-Heptadecenoic acid is found in Anthracocystis flocculosa and Sporothrix. 9-Heptadecenoic acid was first documented in 1996 (PMID: 24227481). Based on a literature review very few articles have been published on 9Z-Heptadecenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117033D          

 51 50  0  0  0  0            999 V2000
   -5.4454    0.9790    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.8681    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3714    0.6430   -0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5831   -0.6005   -0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4652   -0.8016    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3869    0.2213   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7722    0.1819   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054   -1.1308   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.3153   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3014   -2.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2330   -0.5879   -1.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6885   -0.5800    0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4703   -0.9031    1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6705   -0.2014    1.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8300   -0.3016    0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0563    0.4499    1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1392    0.2774    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179   -0.8215    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    1.3231   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    0.0288    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2806    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    1.7941    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.8006    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.0755    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.5141   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    0.6450   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887   -1.4976   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.7171   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.8311   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9023    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1524    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.2540   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.9568   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.4456   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -2.0516   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3805   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.7229   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4088   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.3169   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.4503   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.4227    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7054   -2.0266    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.8733    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.6501    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.3550    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.1650   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -0.0873    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4977    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.3159   -0.9024 H   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  2  0  0  0  0
  9 10  1  0  0  0  0
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  4 27  1  0  0  0  0
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  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4454    0.9790    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.8681    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.6430   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.6005   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.8016    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7722    0.1819   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.1308   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1065   -0.3014   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.5879   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.5800    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -0.9031    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.2014    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.3016    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.4499    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    0.2774    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179   -0.8215    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    1.3231   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    0.0288    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2806    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    1.7941    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.8006    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.0755    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.5141   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    0.6450   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887   -1.4976   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.7171   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.8311   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9023    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1524    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7644   -1.4503   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8069   -1.3231    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7054   -2.0266    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0242   -0.6501    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.3550    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.1650   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7911    1.4977    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.3159   -0.9024 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
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 19 51  1  0
M  END


  Mrv1652306242117033D          

 51 50  0  0  0  0            999 V2000
   -5.4454    0.9790    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.8681    0.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3714    0.6430   -0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5831   -0.6005   -0.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4652   -0.8016    0.0407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3869    0.2213   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7722    0.1819   -1.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054   -1.1308   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.3153   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3014   -2.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2330   -0.5879   -1.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6885   -0.5800    0.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4703   -0.9031    1.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6705   -0.2014    1.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8300   -0.3016    0.9646 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0563    0.4499    1.5605 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1392    0.2774    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5166    0.0288    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2806    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    1.7941    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8354   -2.0516   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5854   -0.4088   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.3169   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.4503   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.4227    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -1.3231    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4787    0.8733    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.6501    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.3550    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.1650   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -0.0873    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4977    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.3159   -0.9024 H   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  2  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  2  0  0  0  0
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-

> <INCHI_KEY>
QSBYPNXLFMSGKH-HJWRWDBZSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.441

> <EXACT_MASS>
268.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.045094032584444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-heptadec-9-enoic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.339229786

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
82.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-9-heptadecenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4454    0.9790    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.8681    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.6430   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.6005   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.8016    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.2213   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.1819   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.1308   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.3153   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3014   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.5879   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.5800    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -0.9031    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.2014    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.3016    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.4499    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    0.2774    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179   -0.8215    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    1.3231   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    0.0288    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2806    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    1.7941    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.8006    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.0755    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.5141   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    0.6450   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887   -1.4976   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.7171   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.8311   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9023    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1524    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.2540   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.9568   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.4456   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -2.0516   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3805   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.7229   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4088   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.3169   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.4503   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.4227    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -1.3231    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.8372    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -2.0266    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.8733    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.6501    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.3550    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.1650   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -0.0873    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4977    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.3159   -0.9024 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  2  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  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.445   0.979   1.684  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.161   0.868   0.400  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.371   0.643  -0.823  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.583  -0.601  -0.902  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.465  -0.802   0.041  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.387   0.221  -0.081  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.772   0.182  -1.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.205  -1.131  -1.780  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.065  -1.315  -2.062  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.107  -0.301  -2.134  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.233  -0.588  -1.098  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.688  -0.580   0.267  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.470  -0.903   1.444  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.671  -0.201   1.881  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.830  -0.302   0.965  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.056   0.450   1.561  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.139   0.277   0.576  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.718  -0.822   0.473  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.517   1.323  -0.234  0.00  0.00           O+0
HETATM   20  H   UNK     0      -5.517   0.029   2.300  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.398   1.281   1.669  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.979   1.794   2.308  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.788   1.801   0.223  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.982   0.076   0.499  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.680   1.514  -1.051  0.00  0.00           H+0
HETATM   26  H   UNK     0      -6.050   0.645  -1.732  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.289  -1.498  -0.777  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.214  -0.717  -1.957  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.017  -1.831  -0.184  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.785  -0.902   1.096  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.610   0.152   0.689  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.814   1.254  -0.018  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.004   0.957  -1.493  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.620   0.446  -2.186  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.835  -2.052  -1.785  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.365  -2.381  -2.267  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.774   0.723  -2.060  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.585  -0.409  -3.159  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.908   0.317  -1.226  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.764  -1.450  -1.453  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.157   0.423   0.476  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.807  -1.323   0.253  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.723  -0.837   2.333  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.705  -2.027   1.514  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.479   0.873   2.195  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.024  -0.650   2.874  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.223  -1.355   0.881  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.670   0.165  -0.002  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.246  -0.087   2.518  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.791   1.498   1.737  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.256   1.316  -0.902  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25   26                                             
CONECT    4    3    5   27   28                                             
CONECT    5    4    6   29   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   39   40                                             
CONECT   12   11   13   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   45   46                                             
CONECT   15   14   16   47   48                                             
CONECT   16   15   17   49   50                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   51                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

RDKit          3D

51 50  0  0  0  0  0  0  0  0999 V2000
   -5.4454    0.9790    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.8681    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.6430   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5831   -0.6005   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.8016    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    0.2213   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.1819   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.1308   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -1.3153   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3014   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.5879   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.5800    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -0.9031    1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.2014    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.3016    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.4499    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    0.2774    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179   -0.8215    0.4734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    1.3231   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    0.0288    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.2806    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    1.7941    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7877    1.8006    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.0755    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.5141   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    0.6450   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2887   -1.4976   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.7171   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -1.8311   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.9023    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    0.1524    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.2540   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    0.9568   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.4456   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -2.0516   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -2.3805   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.7229   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.4088   -3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.3169   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.4503   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.4227    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069   -1.3231    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.8372    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054   -2.0266    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.8733    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.6501    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229   -1.3550    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    0.1650   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -0.0873    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4977    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2559    1.3159   -0.9024 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  2  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  2  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
cis-9-Heptadecenoic acid	ChEBI
cis-9-Heptadecenoate	Generator
9Z-Heptadecenoate	Generator
(Z)-9-Heptadecenoic acid	HMDB
(9Z)-9-Heptadecenoic acid	HMDB
(Z)-Heptadec-9-enoic acid	HMDB
cis-n-9-Heptadecenoic acid	HMDB
(Z)-9-Heptadecenoate	Generator, HMDB
(9Z)-9-Heptadecenoate	Generator, HMDB
(Z)-Heptadec-9-enoate	Generator, HMDB
cis-n-9-Heptadecenoate	Generator, HMDB
Margaroleic acid	HMDB
FA(17:1(9Z))	HMDB
Margaroleate	Generator, HMDB
(9Z)-Heptadecenoate	Generator, HMDB

Chemical Formula

C₁₇H₃₂O₂

Average Mass

268.4410 Da

Monoisotopic Mass

268.24023 Da

IUPAC Name

(9Z)-heptadec-9-enoic acid

Traditional Name

cis-9-heptadecenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C/CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-

InChI Key

QSBYPNXLFMSGKH-HJWRWDBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudozyma flocculosa	LOTUS Database	35616633
Sporothrix	NPAtlas	24227481

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	357.91 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.03 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.911 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	34.05 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

External Links

NPAtlas ID

NPA014865

HMDB ID

HMDB0062437

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445875

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282748

PDB ID

Not Available

ChEBI ID

84328

Good Scents ID

rw1223331

References

General References

Benyagoub M, Bel Rhlid R, Belanger RR: Purification and characterization of new fatty acids with antibiotic activity produced bySporothrix flocculosa. J Chem Ecol. 1996 Mar;22(3):405-13. doi: 10.1007/BF02033644. [PubMed:24227481 ]

Showing NP-Card for 9-Heptadecenoic acid (NP0012246)

MOL for NP0012246 (9-Heptadecenoic acid)

3D MOL for NP0012246 (9-Heptadecenoic acid)

3D SDF for NP0012246 (9-Heptadecenoic acid)

3D-SDF for NP0012246 (9-Heptadecenoic acid)

PDB for NP0012246 (9-Heptadecenoic acid)

3D PDB for NP0012246 (9-Heptadecenoic acid)

SMILES for NP0012246 (9-Heptadecenoic acid)

INCHI for NP0012246 (9-Heptadecenoic acid)

Structure for NP0012246 (9-Heptadecenoic acid)

3D Structure for NP0012246 (9-Heptadecenoic acid)