NP-MRD: Showing NP-Card for 6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid (NP0286443)

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Record Information

Version

2.0

Created at

2022-09-09 15:01:36 UTC

Updated at

2022-09-09 15:01:36 UTC

NP-MRD ID

NP0286443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid

Description

6-Hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on 6-hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217012D          

 29 29  0  0  1  0            999 V2000
    0.7784   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2074   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -4.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1666   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.3869   -1.2514    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142   -1.1021   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.1575   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -0.8710   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -0.7331   -0.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7066   -2.0062    0.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -2.3255    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -3.5341    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -1.5658   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3276   -2.4512   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.6665   -2.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.3477    0.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5831   -0.5682    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    0.0305   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.3852    2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.0290    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4845   -0.4422    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    1.0393    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    1.6940   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    1.1221   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    1.6217   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    3.0532   -0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    0.3936    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.1401    1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.8271    0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8631    2.3991   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1514    1.9800   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    2.8110    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    2.4437    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733   -1.4142    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -1.2322    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -0.1847   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573   -1.3453   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4516   -2.0134   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709   -0.1590   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -1.8772   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.7895   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -4.4113    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.5951   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -1.9641   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.4592   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.9508   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0165   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    0.6957    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.8728    2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7110   -2.1327    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303   -0.9217    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -0.7023   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -0.9353    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.5504    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.1872    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    0.7208    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    0.3318   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    1.9382   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128    2.1251   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    2.1835   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    0.5937   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025    3.1168    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.1268   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    3.4982   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977    2.5178   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    3.8415    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    2.3982    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  5 23  1  0
 23 24  2  0
 25 23  1  1
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 25  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  1 30  1  0
  1 31  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  8 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
M  END


  Mrv1652309092217012D          

 29 29  0  0  1  0            999 V2000
    0.7784   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2074   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -5.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -4.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1666   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C[C@H](N=C(O)[C@H](CO)N=C(O)CCCCC(C)(C)O)C(=O)[C@@]1(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34N2O7/c1-13(2)9-14(17(26)20(11-24)12-29-20)22-18(27)15(10-23)21-16(25)7-5-6-8-19(3,4)28/h14-15,23-24,28H,1,5-12H2,2-4H3,(H,21,25)(H,22,27)/t14-,15-,20+/m0/s1

> <INCHI_KEY>
UUYGJEDLSUBYHW-AUSJPIAWSA-N

> <FORMULA>
C20H34N2O7

> <MOLECULAR_WEIGHT>
414.499

> <EXACT_MASS>
414.236601443

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24421909463795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid

> <JCHEM_LOGP>
0.8701211645091284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.88176317558299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4502664805294154

> <JCHEM_PKA_STRONGEST_BASIC>
1.5418918375532993

> <JCHEM_POLAR_SURFACE_AREA>
155.47

> <JCHEM_REFRACTIVITY>
106.73009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.453  -5.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.787  -4.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.120  -5.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.787  -3.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.120  -2.267   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.120  -0.727   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.787   0.043   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.787   1.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.453  -0.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.119   0.043   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.214  -0.727   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.453  -2.267   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.119  -3.037   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.214  -2.267   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.119  -4.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.214  -5.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.214  -6.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.548  -7.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.548  -9.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.548 -10.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.008  -9.197   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.088  -9.197   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.454  -3.037   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.454  -4.577   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.788  -2.267   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.778  -3.446   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.294  -3.179   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.261  -0.819   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.778  -1.087   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidate	Generator

Chemical Formula

C₂₀H₃₄N₂O₇

Average Mass

414.4990 Da

Monoisotopic Mass

414.23660 Da

IUPAC Name

6-hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid

Traditional Name

6-hydroxy-N-[(1S)-2-hydroxy-1-{[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid

CAS Registry Number

Not Available

SMILES

CC(=C)C[C@H](N=C(O)[C@H](CO)N=C(O)CCCCC(C)(C)O)C(=O)[C@@]1(CO)CO1

InChI Identifier

InChI=1S/C20H34N2O7/c1-13(2)9-14(17(26)20(11-24)12-29-20)22-18(27)15(10-23)21-16(25)7-5-6-8-19(3,4)28/h14-15,23-24,28H,1,5-12H2,2-4H3,(H,21,25)(H,22,27)/t14-,15-,20+/m0/s1

InChI Key

UUYGJEDLSUBYHW-AUSJPIAWSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Oxirane
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.87	ChemAxon
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.47 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	106.73 m³·mol⁻¹	ChemAxon
Polarizability	44.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163007291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid (NP0286443)

MOL for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

3D MOL for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

3D SDF for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

3D-SDF for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

PDB for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

3D PDB for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

SMILES for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

INCHI for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

Structure for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)

3D Structure for NP0286443 (6-hydroxy-n-[(1s)-2-hydroxy-1-{[(2s)-1-[(2r)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-6-methylheptanimidic acid)