NP-MRD: Showing NP-Card for Bacillaene (NP0006827)

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Record Information

Version

2.0

Created at

2020-12-09 03:45:11 UTC

Updated at

2021-07-15 16:55:54 UTC

NP-MRD ID

NP0006827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacillaene

Provided By

NPAtlas

Description

Dihydrobacillaene belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Bacillaene is found in Bacillus subtilis and Bacillus velezensis. Bacillaene was first documented in 2007 (PMID: 17234808). Based on a literature review very few articles have been published on Dihydrobacillaene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119073D          

 92 91  0  0  0  0            999 V2000
    5.1357   -2.6875    3.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.6672    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -1.7690    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -0.7113    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -0.5120    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -0.2845    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225   -1.0789   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228   -0.8088   -1.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0258   -2.1186   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426   -0.5069   -3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842   -1.2386   -4.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218    0.5626   -3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.3962    3.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.2868    3.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.3164    2.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    1.6296    3.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086    2.3787    2.6815 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3701    3.5540    2.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.5151    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.8625    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.3651    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.0224    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.7468    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    0.7622    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    0.5964   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.4491    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.5819   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.7356   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.8909   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -2.0703   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -1.2863   -3.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8537   -0.0780   -2.6711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3135   -0.1075   -1.2614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5804   -0.7786   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7699   -0.2774   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928    0.7796   -2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0956   -0.9157   -1.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8584   -2.2729   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9126   -0.3513   -0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2817    1.0803   -0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1639    2.0730   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2761    1.2808    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.4212    4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -2.8202    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -3.7182    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -2.6409    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.1922    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    0.1284    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888    0.5383    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   -1.8921   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -0.0243   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0972   -1.9621   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -2.6611   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5747   -2.7520   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929    1.5356   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -0.0236    4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    1.5822    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.1668    4.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    2.8134    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    3.8267    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.4786   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.1251    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.9428    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.6601    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    2.7734    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    2.3043    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.1065   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.5381    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.4345   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    1.2099    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.3172   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.0621   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.6349   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -3.0532   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -1.0085   -4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -2.0271   -3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    0.7937   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    0.2894   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -0.5422   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    0.9726   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -1.6275   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6090   -0.9898   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -2.8157   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8936   -0.9268   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3371   -0.5497    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8834    1.3154   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2262    1.6524    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152    2.6977   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4667    2.8171    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6267    2.3473    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8068    1.0466    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1370    0.6279    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 55  1  0  0  0  0
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 42 92  1  0  0  0  0
M  END

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
    5.1357   -2.6875    3.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.6672    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -1.7690    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -0.7113    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -0.5120    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -0.2845    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225   -1.0789   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228   -0.8088   -1.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7426   -0.5069   -3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842   -1.2386   -4.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3701    3.5540    2.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6497    0.8625    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.3651    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0330    1.7468    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6440    0.1284    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888    0.5383    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   -1.8921   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0972   -1.9621   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -2.6611   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5747   -2.7520   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012119073D          

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M  END
> <DATABASE_ID>
NP0006827

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10-,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-/t28-,30+,31+/m1/s1

> <INCHI_KEY>
VGZNPOHVJNZAOU-OISZERLPSA-N

> <FORMULA>
C34H50N2O6

> <MOLECULAR_WEIGHT>
582.782

> <EXACT_MASS>
582.366887338

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.32883524515819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E,5E,7Z)-8-[(4Z,6Z,8E,10E,12Z)-3-hydroxy-16-[(2S)-2-hydroxy-4-methylpentanamido]-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido]-2-methylnona-3,5,7-trienoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.241832721333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.08377589378416

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.75731374789646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.068719739466971

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
178.87360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E,5E,7Z)-8-[(4Z,6Z,8E,10E,12Z)-3-hydroxy-16-[(2S)-2-hydroxy-4-methylpentanamido]-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido]-2-methylnona-3,5,7-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
    5.1357   -2.6875    3.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390   -1.6672    2.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -1.7690    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047   -0.7113    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -0.5120    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -0.2845    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1225   -1.0789   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228   -0.8088   -1.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0258   -2.1186   -1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426   -0.5069   -3.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842   -1.2386   -4.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218    0.5626   -3.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -0.3962    3.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.2868    3.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.3164    2.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    1.6296    3.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086    2.3787    2.6815 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3701    3.5540    2.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    1.5151    1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.8625    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.3651    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    2.0224    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.7468    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    0.7622    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    0.5964   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.4491    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.5819   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.7356   -1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.8909   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -2.0703   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -1.2863   -3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -0.0780   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135   -0.1075   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5804   -0.7786   -1.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7699   -0.2774   -1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928    0.7796   -2.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0956   -0.9157   -1.4868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8584   -2.2729   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9126   -0.3513   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2817    1.0803   -0.3909 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1639    2.0730   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2761    1.2808    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.4212    4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -2.8202    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -3.7182    3.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -2.6409    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.1922    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440    0.1284    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888    0.5383    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   -1.8921   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9273   -0.0243   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0972   -1.9621   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415   -2.6611   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5747   -2.7520   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0929    1.5356   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817   -0.0236    4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    1.5822    4.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.1668    4.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    2.8134    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    3.8267    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.4786   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.1251    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.9428    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    0.6601    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    2.7734    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    2.3043    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.1065   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    2.5381    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.4345   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    1.2099    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.3172   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    0.0621   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -2.6349   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -3.0532   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149   -1.0085   -4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -2.0271   -3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    0.7937   -2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    0.2894   -3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -0.5422   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4709    0.9726   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6385   -1.6275   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6090   -0.9898   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -2.8157   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8936   -0.9268   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3371   -0.5497    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8834    1.3154   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2262    1.6524    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152    2.6977   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4667    2.8171    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6267    2.3473    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8068    1.0466    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1370    0.6279    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
  7 50  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 37 82  1  6
 38 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  6
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  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       5.136  -2.688   3.166  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.139  -1.667   2.945  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.056  -1.769   1.949  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.005  -0.711   1.845  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.940  -0.512   0.998  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.934  -0.285   0.114  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.123  -1.079  -0.962  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.223  -0.809  -1.899  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.026  -2.119  -1.962  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.743  -0.507  -3.252  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.084  -1.239  -4.234  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.922   0.563  -3.505  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.103  -0.396   3.643  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.883   0.287   3.492  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.906  -0.316   2.839  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.471   1.630   3.929  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.909   2.379   2.682  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.370   3.554   2.969  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.576   1.515   1.586  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.650   0.863   0.744  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.311   1.365   1.189  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.159   2.022   1.740  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.033   1.747   1.283  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.274   0.762   0.246  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.501   0.596  -0.258  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.577   1.449   0.242  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.735  -0.582  -1.120  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.923  -0.736  -1.717  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.191  -1.891  -2.549  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.274  -2.070  -3.209  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.450  -1.286  -3.344  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.854  -0.078  -2.671  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.314  -0.108  -1.261  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.580  -0.779  -1.067  0.00  0.00           N+0
HETATM   35  C   UNK     0      -8.770  -0.277  -1.656  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.693   0.780  -2.366  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.096  -0.916  -1.487  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.858  -2.273  -1.059  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.913  -0.351  -0.382  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.282   1.080  -0.391  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.164   2.073  -0.318  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.276   1.281   0.777  0.00  0.00           C+0
HETATM   43  H   UNK     0       4.463  -2.421   4.026  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.513  -2.820   2.255  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.561  -3.718   3.359  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.012  -2.641   1.304  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.889   0.192   2.495  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.644   0.128   2.036  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.689   0.538   0.115  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.475  -1.892  -1.120  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.927  -0.024  -1.570  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.097  -1.962  -2.114  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.841  -2.661  -1.024  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.575  -2.752  -2.771  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.093   1.536  -3.221  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.882  -0.024   4.198  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.696   1.582   4.704  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.340   2.167   4.337  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.007   2.813   2.267  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.533   3.827   3.899  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.739   1.479  -0.222  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.375  -0.125   0.372  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.607   0.943   1.226  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.186   0.660   0.365  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.262   2.773   2.557  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.875   2.304   1.732  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.460   0.107  -0.190  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.265   2.538   0.223  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.535   1.435  -0.272  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.723   1.210   1.352  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.990  -1.317  -1.272  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.598   0.062  -1.520  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.382  -2.635  -2.576  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.284  -3.053  -3.794  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.515  -1.008  -4.505  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.349  -2.027  -3.357  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.170   0.794  -2.865  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.795   0.289  -3.264  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.547  -0.542  -0.576  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.471   0.973  -0.942  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.638  -1.628  -0.499  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.609  -0.990  -2.467  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.536  -2.816  -1.844  0.00  0.00           H+0
HETATM   84  H   UNK     0     -11.894  -0.927  -0.248  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.337  -0.550   0.576  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.883   1.315  -1.311  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.226   1.652   0.072  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.115   2.698  -1.206  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.467   2.817   0.507  0.00  0.00           H+0
HETATM   90  H   UNK     0     -12.627   2.347   0.743  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.807   1.047   1.751  0.00  0.00           H+0
HETATM   92  H   UNK     0     -13.137   0.628   0.573  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   10   51                                             
CONECT    9    8   52   53   54                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   55                                                       
CONECT   13    2   14   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   57   58                                             
CONECT   17   16   18   19   59                                             
CONECT   18   17   60                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   64                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   71                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32   75   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   33   35   81                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   82                                             
CONECT   38   37   83                                                       
CONECT   39   37   40   84   85                                             
CONECT   40   39   41   42   86                                             
CONECT   41   40   87   88   89                                             
CONECT   42   40   90   91   92                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  182    0
END

RDKit          3D

92 91  0  0  0  0  0  0  0  0999 V2000
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  7 50  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
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 16 58  1  0
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 22 65  1  0
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 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
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 33 80  1  0
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 37 82  1  6
 38 83  1  0
 39 84  1  0
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 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀N₂O₆

Average Mass

582.7820 Da

Monoisotopic Mass

582.36689 Da

IUPAC Name

(2R,3E,5E,7Z)-8-[(4Z,6Z,8E,10E,12Z)-3-hydroxy-16-[(2S)-2-hydroxy-4-methylpentanamido]-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido]-2-methylnona-3,5,7-trienoic acid

Traditional Name

(2R,3E,5E,7Z)-8-[(4Z,6Z,8E,10E,12Z)-3-hydroxy-16-[(2S)-2-hydroxy-4-methylpentanamido]-4,9-dimethylhexadeca-4,6,8,10,12-pentaenamido]-2-methylnona-3,5,7-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)C(=O)NCCC\C=C/C=C/C(/C)=C/C=C\C=C(\C)C(O)CC(=O)N\C(C)=C/C=C/C=C/C(C)C(O)=O

InChI Identifier

InChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21-

InChI Key

VGZNPOHVJNZAOU-OISZERLPSA-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
Bacillus subtilis	NPAtlas	17234808
Bacillus velezensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Unsaturated fatty acid
Secondary alcohol
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	4.24	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	178.87 m³·mol⁻¹	ChemAxon
Polarizability	69.33 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

NPA024792

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24604423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44227768

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Butcher RA, Schroeder FC, Fischbach MA, Straight PD, Kolter R, Walsh CT, Clardy J: The identification of bacillaene, the product of the PksX megacomplex in Bacillus subtilis. Proc Natl Acad Sci U S A. 2007 Jan 30;104(5):1506-9. doi: 10.1073/pnas.0610503104. Epub 2007 Jan 18. [PubMed:17234808 ]

Showing NP-Card for Bacillaene (NP0006827)

MOL for NP0006827 (Bacillaene)

3D MOL for NP0006827 (Bacillaene)

3D SDF for NP0006827 (Bacillaene)

3D-SDF for NP0006827 (Bacillaene)

PDB for NP0006827 (Bacillaene)

3D PDB for NP0006827 (Bacillaene)

SMILES for NP0006827 (Bacillaene)

INCHI for NP0006827 (Bacillaene)

Structure for NP0006827 (Bacillaene)

3D Structure for NP0006827 (Bacillaene)