NP-MRD: Showing NP-Card for (2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004191)

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Record Information

Version

2.0

Created at

2020-12-09 01:40:53 UTC

Updated at

2021-07-15 16:48:30 UTC

NP-MRD ID

NP0004191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

Provided By

NPAtlas

Description

(2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol is found in Panellus. Based on a literature review very few articles have been published on (9Z,12Z)-N-[(2S,3R,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

108107  0  0  0  0            999 V2000
   11.1639   -3.6786    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -3.1994    0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1523   -1.7562    0.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4995   -1.1592   -1.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0530    0.3151   -1.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7799    0.9737   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334    1.5709    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    1.6672    0.9418 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2954    3.0606    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    3.5169    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    2.7908   -0.9353 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2713    2.7002   -0.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6891    1.9825   -1.9184 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2631    1.7608   -2.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5514    0.8674   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5921    1.2391    0.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7130    0.2941    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3174    0.4568    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.4078   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.4525    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.2848    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5267   -1.4136   -0.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7569   -1.4918   -1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2928    1.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8758   -1.4760    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    0.0778    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    1.3213    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    1.8620    1.1184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1041    0.9686    1.1767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1501   -0.1454    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -1.4114    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8158    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -2.3963   -0.5541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6122   -3.1850   -0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8670   -2.6960   -1.4235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8707   -1.8589   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6047   -0.4987   -0.2994 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8669    0.1881    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9045    0.3212   -0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1511    1.0309   -0.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6917    2.4125    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450   -4.7065    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4244   -2.9736    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386   -3.6811    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129   -3.7606   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -3.3119   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0523   -1.6944    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6132   -1.1037    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5869   -1.2040   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895   -1.7650   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775    0.2951   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4085    0.7731   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8773    0.9529   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8769    2.0264    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157    1.2585    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    1.0495    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912    3.7299    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    4.5758    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370    1.7956   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    3.4039   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    3.7584   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    2.2173    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    2.5112   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    0.9749   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.3536   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    2.7623   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.2187   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.7792   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    1.0521    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    2.2872    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.7200    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.4879    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -1.2430    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.6374    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.1518   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -2.3825    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -1.0219   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    0.4962    2.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -2.2168    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.6978    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    2.0211    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    2.7027    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.4388    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0319    1.5966    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2820    0.6126    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.1165   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -2.1054    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917   -2.7496    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -1.0583    2.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613   -1.9273   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523   -3.1082   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8491   -3.9172   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2384   -3.9738   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4762   -3.6008   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6262   -2.1736   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7744   -1.8193   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3136   -2.4594    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8823   -0.5134    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1820    0.1402   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2039   -0.3177    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5136    1.2012    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2894   -0.6812   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5189    0.8423   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6118    0.4555    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8467    1.2040   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5944    3.0048    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0555    2.8417   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030    2.3283    1.1538 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
   11.1639   -3.6786    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -3.1994    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -1.7562    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4995   -1.1592   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530    0.3151   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    0.9737   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334    1.5709    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    1.6672    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954    3.0606    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    3.5169    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    2.7908   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.7002   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    1.9825   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.7608   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.8674   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.2391    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.2941    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.4568    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0893   -0.2848    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5267   -1.4136   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.4918   -1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8758   -1.4760    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6122    1.3213    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    1.8620    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    0.9686    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -0.1454    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -1.4114    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445   -1.8158    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

108107  0  0  0  0            999 V2000
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 38101  1  0  0  0  0
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 39103  1  0  0  0  0
 40104  1  0  0  0  0
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 41106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=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])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([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/C37H67NO3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-37(41)38-35(33-39)36(40)31-27-24-26-30-34(3)29-25-22-20-11-9-7-5-2/h12-13,15-16,27,30-31,35-36,39-40H,4-11,14,17-26,28-29,32-33H2,1-3H3,(H,38,41)/b13-12-,16-15-,31-27+,34-30+/t35-,36+/m0/s1

> <INCHI_KEY>
FROGMNGZNQLQMS-CHVSLXALSA-N

> <FORMULA>
C37H67NO3

> <MOLECULAR_WEIGHT>
573.947

> <EXACT_MASS>
573.512095021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
73.68579932599737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
10.912088775333334

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.239313574285084

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628974375170475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489347909668973

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
182.6095

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
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  -13.6118    0.4555    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8467    1.2040   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5944    3.0048    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0555    2.8417   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030    2.3283    1.1538 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 20 73  1  0
 21 74  1  6
 22 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  1
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 41108  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.164  -3.679   1.518  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.558  -3.199   0.120  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.152  -1.756   0.015  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.499  -1.159  -1.344  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.053   0.315  -1.372  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.780   0.974  -0.284  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.233   1.571   0.738  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.777   1.667   0.942  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.295   3.061   1.017  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.422   3.517   0.157  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.824   2.791  -0.935  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.271   2.700  -0.770  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.689   1.982  -1.918  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.263   1.761  -2.066  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.551   0.867  -1.142  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.592   1.239   0.292  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.713   0.294   1.130  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.317   0.457   0.711  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.976   1.408  -0.020  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.291  -0.453   1.111  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.089  -0.285   0.699  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.527  -1.414  -0.206  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.757  -1.492  -1.361  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.942  -0.293   1.923  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.876  -1.476   2.637  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.366   0.078   1.688  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.612   1.321   1.380  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.937   1.862   1.118  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.104   0.969   1.177  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.150  -0.145   0.220  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.434  -1.411   0.505  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.745  -1.816   1.896  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.434  -2.396  -0.554  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.612  -3.185  -0.903  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.867  -2.696  -1.424  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.871  -1.859  -0.779  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.605  -0.499  -0.299  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.867   0.188   0.244  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.905   0.321  -0.807  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.151   1.031  -0.273  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.692   2.413   0.199  0.00  0.00           C+0
HETATM   42  H   UNK     0      10.745  -4.707   1.469  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.424  -2.974   1.958  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.039  -3.681   2.188  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.913  -3.761  -0.607  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.624  -3.312  -0.083  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.052  -1.694   0.190  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.613  -1.104   0.787  0.00  0.00           H+0
HETATM   49  H   UNK     0      12.587  -1.204  -1.496  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.989  -1.765  -2.102  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.977   0.295  -1.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.409   0.773  -2.340  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.877   0.953  -0.351  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.877   2.026   1.485  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.616   1.258   2.003  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.151   1.050   0.319  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.691   3.730   1.827  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.127   4.576   0.307  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.137   1.796  -1.176  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.989   3.404  -1.876  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.943   3.758  -0.679  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.176   2.217   0.200  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.118   2.511  -2.853  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.254   0.975  -2.021  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.125   1.354  -3.148  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.705   2.762  -2.164  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.899  -0.219  -1.279  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.477   0.779  -1.517  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.598   1.052   0.744  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.335   2.287   0.451  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.123  -0.720   0.939  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.874   0.488   2.210  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.542  -1.243   1.703  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.153   0.637   0.106  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.561  -1.152  -0.566  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.641  -2.382   0.318  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.134  -1.022  -2.131  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.560   0.496   2.655  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.381  -2.217   2.202  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.083  -0.698   1.794  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.740   2.021   1.313  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.135   2.703   1.873  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.941   2.439   0.140  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.032   1.597   0.966  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.282   0.613   2.225  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.925   0.117  -0.832  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.850  -2.105   2.449  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.392  -2.750   1.862  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.386  -1.058   2.394  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.061  -1.927  -1.535  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.552  -3.108  -0.306  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.849  -3.917  -0.021  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.238  -3.974  -1.685  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.476  -3.601  -1.871  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.626  -2.174  -2.451  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.774  -1.819  -1.496  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.314  -2.459   0.095  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.882  -0.513   0.561  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.182   0.140  -1.076  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.204  -0.318   1.160  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.514   1.201   0.560  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.289  -0.681  -1.134  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.519   0.842  -1.684  0.00  0.00           H+0
HETATM  104  H   UNK     0     -13.612   0.456   0.544  0.00  0.00           H+0
HETATM  105  H   UNK     0     -13.847   1.204  -1.116  0.00  0.00           H+0
HETATM  106  H   UNK     0     -13.594   3.005   0.379  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.056   2.842  -0.573  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.103   2.328   1.154  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   59   60                                             
CONECT   12   11   13   61   62                                             
CONECT   13   12   14   63   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   71   72                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   73                                                  
CONECT   21   20   22   24   74                                             
CONECT   22   21   23   75   76                                             
CONECT   23   22   77                                                       
CONECT   24   21   25   26   78                                             
CONECT   25   24   79                                                       
CONECT   26   24   27   80                                                  
CONECT   27   26   28   81                                                  
CONECT   28   27   29   82   83                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   31   86                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   87   88   89                                             
CONECT   33   31   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   96   97                                             
CONECT   37   36   38   98   99                                             
CONECT   38   37   39  100  101                                             
CONECT   39   38   40  102  103                                             
CONECT   40   39   41  104  105                                             
CONECT   41   40  106  107  108                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  214    0
END

RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
   11.1639   -3.6786    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -3.1994    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1523   -1.7562    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4995   -1.1592   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0530    0.3151   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    0.9737   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2334    1.5709    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    1.6672    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954    3.0606    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4215    3.5169    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    2.7908   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    2.7002   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    1.9825   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    1.7608   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.8674   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.2391    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.2941    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.4568    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.4078   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -0.4525    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.2848    0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5267   -1.4136   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.4918   -1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -0.2928    1.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8758   -1.4760    2.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    0.0778    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(9Z,12Z)-N-[(2S,3R,8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienimidate	Generator

Chemical Formula

C₃₇H₆₇NO₃

Average Mass

573.9470 Da

Monoisotopic Mass

573.51210 Da

IUPAC Name

(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

Traditional Name

(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCC\C(C)=C\CC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C37H67NO3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-37(41)38-35(33-39)36(40)31-27-24-26-30-34(3)29-25-22-20-11-9-7-5-2/h12-13,15-16,27,30-31,35-36,39-40H,4-11,14,17-26,28-29,32-33H2,1-3H3,(H,38,41)/b13-12-,16-15-,31-27+,34-30+/t35-,36+/m0/s1

InChI Key

FROGMNGZNQLQMS-CHVSLXALSA-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
Panellus	NPAtlas	12036031

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	9.43	ALOGPS
logP	10.91	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	182.61 m³·mol⁻¹	ChemAxon
Polarizability	73.69 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

NPA007894

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9941665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11766979

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol (NP0004191)

MOL for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D MOL for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D SDF for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D-SDF for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

PDB for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D PDB for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

SMILES for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

INCHI for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

Structure for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)

3D Structure for NP0004191 ((2S,3R,4E,8E,9′Z,12′Z)-N-9′,12′-octadecadienoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol)