NP-MRD: Showing NP-Card for Antimycin A14 (NP0006035)

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Record Information

Version

2.0

Created at

2020-12-09 03:06:44 UTC

Updated at

2021-07-15 16:53:39 UTC

NP-MRD ID

NP0006035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antimycin A14

Provided By

NPAtlas

Description

Antimycin A14 is found in Streptomyces sp. Based on a literature review very few articles have been published on Antimycin A14.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

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M  END

     RDKit          3D

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   -2.7591   -0.9466    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.9955    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -2.7637   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -3.1725    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.2429   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -5.5915    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -4.9595   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -6.2176   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -5.7887    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.5697    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -4.1963    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  2  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 35 10  1  0
 28 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 10 54  1  6
 11 55  1  6
 12 56  1  0
 12 57  1  0
 12 58  1  0
 16 59  1  6
 17 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 29 66  1  0
 30 67  1  1
 31 68  1  0
 31 69  1  0
 31 70  1  0
 35 71  1  1
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
M  END


  Mrv1652307012119023D          

 82 83  0  0  0  0            999 V2000
   -5.0788    4.1191    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    3.0310    1.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2830    2.0325   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8993    2.6489   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    1.2786   -0.3905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2766    0.2822   -1.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0130   -0.4196   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.3079   -2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.1607   -1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.7731   -1.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716    0.2829   -1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2532   -0.1993   -2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8400   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    1.0565   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.2912   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.0743    0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4894    0.7277    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.5408   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.2238   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.1815    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.0259    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.6518    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751    2.4244    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3621    1.6005    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    1.3487   -0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8277    1.8769   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134    2.6590    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    0.9740   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.1651   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.9187    1.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2966   -0.2810    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -2.0001    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.0233   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.6450   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -1.3000   -0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0863   -1.8431    0.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9460   -2.9836    0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2144   -4.2478    0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2828   -5.3245    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -4.7153    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    5.0937    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    4.1152   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    4.0558    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    2.4538    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9464    3.4077    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    1.2869    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369    3.4285   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    1.8681   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    3.0436   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    1.9878   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    0.7661    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.8657   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.4021   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.5474   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.0892   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.5887   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.0233   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.5230   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.5491   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.3398    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    2.2040    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    3.3081    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    2.9438    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.6873   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7130    1.5977   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -0.3885   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.3824    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4246    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.8196    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.7075    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.3054    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.9466    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.9955    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -2.7637   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -3.1725    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.2429   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -5.5915    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -4.9595   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -6.2176   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -5.7887    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.5697    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -4.1963    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 35 10  1  0  0  0  0
 28 20  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
 10 54  1  6  0  0  0
 11 55  1  6  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 16 59  1  6  0  0  0
 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 35 71  1  1  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  6  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N2O9/c1-7-17(4)12-14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-11-16(2)3)31-27(35)20-9-8-10-22(25(20)34)30-15-32/h8-10,15-19,21,24,26,34H,7,11-14H2,1-6H3,(H,30,32)(H,31,35)/t17-,18-,19+,21-,24+,26+/m1/s1

> <INCHI_KEY>
CZYXNAWJKPZBBQ-VTJCBYAASA-N

> <FORMULA>
C29H42N2O9

> <MOLECULAR_WEIGHT>
562.66

> <EXACT_MASS>
562.28903094

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.6587868363751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (4R)-4-methylhexanoate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
5.237120148666669

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292086

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.865701921242056

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999996

> <JCHEM_REFRACTIVITY>
146.4258

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (4R)-4-methylhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
   -5.0788    4.1191    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    3.0310    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830    2.0325   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8993    2.6489   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    1.2786   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    0.2822   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.4196   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.3079   -2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.1607   -1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.7731   -1.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5716    0.2829   -1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2532   -0.1993   -2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8400   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    1.0565   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    2.2912   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961    0.0743    0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4894    0.7277    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    0.5408   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.2238   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.1815    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    2.0259    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0718    2.6518    1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3621    1.6005    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    1.3487   -0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8277    1.8769   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134    2.6590    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    0.9740   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117    0.1651   -1.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867   -0.9187    1.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2966   -0.2810    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293   -2.0001    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -2.0233   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.6450   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -1.3000   -0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0863   -1.8431    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.9836    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -4.2478    0.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2828   -5.3245    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -4.7153    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5109    5.0937    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    4.1152   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    4.0558    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4937    2.4538    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9464    3.4077    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948    1.2869    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369    3.4285   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4679    1.8681   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    3.0436   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    1.9878   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    0.7661    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457    0.8657   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1124   -0.4021   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.5474   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.0892   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.5887   -3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.0233   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.5230   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -0.5491   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826    1.3398    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    2.2040    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    3.3081    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    2.9438    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.6873   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7130    1.5977   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -0.3885   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.3824    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.4246    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.8196    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -0.7075    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.3054    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.9466    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.9955    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -2.7637   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -3.1725    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -4.2429   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -5.5915    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -4.9595   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -6.2176   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -5.7887    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.5697    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -4.1963    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  2  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 35 10  1  0
 28 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 10 54  1  6
 11 55  1  6
 12 56  1  0
 12 57  1  0
 12 58  1  0
 16 59  1  6
 17 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 25 64  1  0
 26 65  1  0
 29 66  1  0
 30 67  1  1
 31 68  1  0
 31 69  1  0
 31 70  1  0
 35 71  1  1
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 40 82  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      -5.079   4.119   0.632  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.014   3.031   1.057  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.283   2.033  -0.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.899   2.649  -1.256  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.014   1.279  -0.391  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.277   0.282  -1.484  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.013  -0.420  -1.785  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.991  -1.308  -2.689  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.839  -0.161  -1.129  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.598  -0.773  -1.345  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.572   0.283  -1.841  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.253  -0.199  -2.969  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.027   0.840  -0.754  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.248   1.056  -0.264  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.572   2.291  -0.067  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.296   0.074   0.094  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.489   0.728   0.572  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.728   0.541  -0.049  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.754  -0.224  -1.044  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.985   1.182   0.394  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.969   2.026   1.492  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.072   2.652   1.964  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.275   2.424   1.299  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.362   1.601   0.205  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.564   1.349  -0.490  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.828   1.877  -0.201  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.013   2.659   0.748  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.182   0.974  -0.243  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.312   0.165  -1.331  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.887  -0.919   1.153  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.297  -0.281   2.366  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.129  -2.000   0.698  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.154  -2.023  -0.261  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.265  -2.645  -1.375  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.092  -1.300  -0.017  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.086  -1.843   0.905  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.946  -2.984   0.576  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.214  -4.248   0.332  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.283  -5.324   0.027  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.465  -4.715   1.561  0.00  0.00           C+0
HETATM   41  H   UNK     0      -5.511   5.094   0.955  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.879   4.115  -0.462  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.078   4.056   1.131  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.494   2.454   1.875  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.946   3.408   1.505  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.995   1.287   0.365  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.637   3.429  -0.961  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.468   1.868  -1.808  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.145   3.044  -1.979  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.248   1.988  -0.778  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.645   0.766   0.532  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.546   0.866  -2.399  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.112  -0.402  -1.280  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.643  -1.547  -2.113  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.245   1.089  -2.285  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.356   0.589  -3.780  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.312  -1.023  -3.497  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.267  -0.523  -2.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.598  -0.549  -0.785  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.383   1.340   1.394  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.014   2.204   2.018  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.037   3.308   2.825  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.130   2.944   1.710  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.528   0.687  -1.331  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.713   1.598  -0.834  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.747  -0.389  -1.875  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.866  -1.382   1.493  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.927  -0.425   3.294  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.189   0.820   2.280  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.311  -0.708   2.639  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.749  -0.305   0.515  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.759  -0.947   1.193  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.549  -1.996   1.903  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.708  -2.764  -0.212  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.603  -3.172   1.496  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.501  -4.243  -0.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.806  -5.591   0.966  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.024  -4.960  -0.684  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.738  -6.218  -0.356  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.223  -5.789   1.416  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.019  -4.570   2.491  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.478  -4.196   1.643  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4    5   46                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   35   54                                             
CONECT   11   10   12   13   55                                             
CONECT   12   11   56   57   58                                             
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30   59                                             
CONECT   17   16   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26                                                            
CONECT   28   24   29   20                                                  
CONECT   29   28   66                                                       
CONECT   30   16   31   32   67                                             
CONECT   31   30   68   69   70                                             
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   10   71                                             
CONECT   36   35   37   72   73                                             
CONECT   37   36   38   74   75                                             
CONECT   38   37   39   40   76                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   80   81   82                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  166    0
END

RDKit          3D

82 83  0  0  0  0  0  0  0  0999 V2000
   -5.0788    4.1191    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    3.0310    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2830    2.0325   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8993    2.6489   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    1.2786   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂N₂O₉

Average Mass

562.6600 Da

Monoisotopic Mass

562.28903 Da

IUPAC Name

(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (4R)-4-methylhexanoate

Traditional Name

(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl (4R)-4-methylhexanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@@H]1CCC(C)C

InChI Identifier

InChI=1S/C29H42N2O9/c1-7-17(4)12-14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-11-16(2)3)31-27(35)20-9-8-10-22(25(20)34)30-15-32/h8-10,15-19,21,24,26,34H,7,11-14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1

InChI Key

CZYXNAWJKPZBBQ-VTJCBYAASA-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
Streptomyces sp.	NPAtlas	16161485

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	5.24	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.43 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	2	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

NPA009983

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9653382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11478557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antimycin A14 (NP0006035)

MOL for NP0006035 (Antimycin A14)

3D MOL for NP0006035 (Antimycin A14)

3D SDF for NP0006035 (Antimycin A14)

3D-SDF for NP0006035 (Antimycin A14)

PDB for NP0006035 (Antimycin A14)

3D PDB for NP0006035 (Antimycin A14)

SMILES for NP0006035 (Antimycin A14)

INCHI for NP0006035 (Antimycin A14)

Structure for NP0006035 (Antimycin A14)

3D Structure for NP0006035 (Antimycin A14)