NP-MRD: Showing NP-Card for 2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid (NP0249517)

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Record Information

Version

2.0

Created at

2022-09-07 12:05:34 UTC

Updated at

2022-09-07 12:05:35 UTC

NP-MRD ID

NP0249517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid

Description

ACMC-20mc0v belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid is found in Parascedosporium putredinis. ACMC-20mc0v is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521402D          

 30 30  0  0  0  0            999 V2000
    2.8836   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -8.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -7.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -6.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -6.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -6.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4210   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -5.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577   -5.8047    0.0000 O   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
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    7.8882   -1.6966    2.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -1.0832    0.9028 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1493    0.2959    0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -1.4485    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -0.8516    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.1142    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -1.7696    1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.5711   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.9091   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0996    1.3773   -1.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.9803   -1.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5087   -0.4105   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.6248   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    2.6613   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.1542   -0.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    1.8418   -0.3163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3439    1.0998    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -0.1958    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722   -0.3571    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8199   -1.5966   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -2.7362    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -3.9814   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -2.6053    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -1.3351    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    2.3691   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.1610   -2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    3.0546   -0.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    1.1571    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.7487    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174    0.7027    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4090   -1.3899    2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272   -2.7803    1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.2351    1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -1.4878   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4268    0.6265   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.0612    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -2.5511    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -1.2222   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    0.2567    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.1860   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.6279   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.4089   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    2.2747   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    1.5222   -2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.8959   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -1.0794   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.3943   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    0.2850   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.7646    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866    1.7711    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.9662    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    0.5678    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8718   -1.6614   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705   -4.5238    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -3.5083    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133   -1.3106    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669    3.0136   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.2810    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 27  1  0
 25 26  2  0
  9 28  1  0
 28 30  1  0
 28 29  2  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  6
 10 43  1  0
 11 44  1  6
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 27 57  1  0
 30 58  1  0
M  END


  Mrv1533004171521402D          

 30 30  0  0  0  0            999 V2000
    2.8836   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -8.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -6.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -7.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -6.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -6.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -6.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4210   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -5.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577   -5.8047    0.0000 O   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
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCC(=O)CC(NC(C)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)

> <INCHI_KEY>
VOFCPUVKMIAYMR-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O8

> <MOLECULAR_WEIGHT>
424.45

> <EXACT_MASS>
424.18456587

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.04418774711858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.1401975959645676

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5257616657933926

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.812274353168655

> <JCHEM_PKA_STRONGEST_BASIC>
7.3103876501782

> <JCHEM_POLAR_SURFACE_AREA>
173.26

> <JCHEM_REFRACTIVITY>
104.90959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.383 -14.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.838 -14.868   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.129 -16.380   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.457 -14.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.621 -13.356   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.330 -11.844   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.077 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.241 -12.852   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.696 -13.356   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.860 -12.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.569 -10.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.315 -12.852   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.606 -14.364   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      18.479 -11.844   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      19.934 -12.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.099 -11.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.554 -11.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.718 -10.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.173 -11.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.464 -12.852   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.919 -13.356   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.300 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.845 -13.356   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.225 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.681 -14.364   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.061 -14.868   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.950 -11.340   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.114 -10.331   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.494 -10.836   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    9   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoate	Generator

Chemical Formula

C₂₀H₂₈N₂O₈

Average Mass

424.4500 Da

Monoisotopic Mass

424.18457 Da

IUPAC Name

2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid

Traditional Name

2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)CCC(=O)CC(NC(C)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)

InChI Key

VOFCPUVKMIAYMR-UHFFFAOYSA-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

Species Name	Source	Reference
Parascedosporium putredinis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
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	-0.05	ALOGPS
logP	-2.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	43.04 Å³	ChemAxon
Number of Rings	1	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

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

71334812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid (NP0249517)

MOL for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

3D MOL for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

3D SDF for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

3D-SDF for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

PDB for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

3D PDB for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

SMILES for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

INCHI for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

Structure for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)

3D Structure for NP0249517 (2-[(1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)amino]-7-hydroxy-4-oxooctanoic acid)