NP-MRD: Showing NP-Card for (1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate (NP0221292)

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Record Information

Version

1.0

Created at

2022-09-05 22:49:59 UTC

Updated at

2022-09-05 22:49:59 UTC

NP-MRD ID

NP0221292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate

Description

23-(6-Methyl)heptanoic acid demalonylazalomycin F3a ester 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. It was first documented in 2013 (PMID: 23481678). Based on a literature review a significant number of articles have been published on 23-(6-methyl)heptanoic acid demalonylazalomycin F3a ester (PMID: 36075691) (PMID: 36075690) (PMID: 36075689) (PMID: 36075688).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200502D          

 78 79  0  0  1  0            999 V2000
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    0.7207    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    6.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    6.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    7.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    7.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877    7.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    7.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    7.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    6.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5825   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8148    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0940    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7149   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -2.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733   -0.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1547    2.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645    2.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  4  0  0  0
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 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
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  2 72  1  0  0  0  0
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 27 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
 24 77  1  0  0  0  0
 77 78  1  1  0  0  0
M  END


  Mrv1652309062200502D          

 78 79  0  0  1  0            999 V2000
   -0.0945    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3480    5.6839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9403    6.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    5.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5529    5.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7645    2.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5892    2.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    3.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7205    4.2804    0.0000 O   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  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  4  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 56 71  1  0  0  0  0
 71 72  1  0  0  0  0
  2 72  1  0  0  0  0
 72 73  2  0  0  0  0
 27 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  6  0  0  0
 75 77  1  0  0  0  0
 24 77  1  0  0  0  0
 77 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0221292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O)[C@H](O)[C@@](O)(C[C@H](O)[C@@H](C)CCC(O)C(C)C(O)CC(O)C(C)C=CC=C(C)C(=O)O[C@@H]([C@@H](C)CCCC=CCCCNC(N)=N)C(C)C=CC=C(C)[C@@H](O)C[C@H](O)C[C@@H](O)C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C60H105N3O15/c1-37(2)20-15-16-26-55(72)76-47-31-45(64)30-46(65)32-50(67)38(3)22-18-24-42(7)56(41(6)21-14-12-10-11-13-17-29-63-59(61)62)77-58(74)43(8)25-19-23-39(4)51(68)35-52(69)44(9)49(66)28-27-40(5)54(71)36-60(75)57(73)53(70)34-48(33-47)78-60/h10-11,18-19,22-25,37,39-42,44-54,56-57,64-71,73,75H,12-17,20-21,26-36H2,1-9H3,(H4,61,62,63)/t39?,40-,41-,42?,44?,45+,46+,47-,48-,49?,50-,51?,52?,53+,54-,56-,57-,60+/m0/s1

> <INCHI_KEY>
BVUYNCNBQQOXHY-KESYRCDISA-N

> <FORMULA>
C60H105N3O15

> <MOLECULAR_WEIGHT>
1108.506

> <EXACT_MASS>
1107.754569693

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
127.93294407016924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-15-[(2S)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate

> <JCHEM_LOGP>
4.2551987832839355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.149496016939011

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.927779047842384

> <JCHEM_PKA_STRONGEST_BASIC>
12.235206481304084

> <JCHEM_POLAR_SURFACE_AREA>
326.03000000000003

> <JCHEM_REFRACTIVITY>
318.0810999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,15S,30S,31S,33R,34S,35R)-15-[(2S)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.176   6.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.345   6.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.721   7.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.365   8.973   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.254  10.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.360  11.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.395  12.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.644  12.153   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.915  13.510   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.062  12.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.566  13.082   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.377  14.611   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.106  13.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.200  14.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.627  12.894   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  14.387   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.080  12.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.413  11.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.583  10.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.689  11.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.548   9.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.832  10.261   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.277   8.053   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.744   6.586   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.634   7.843   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.015   5.229   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.826   3.920   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.463   2.027   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.819   0.628   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.153  -0.142   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.486   0.628   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.486   2.168   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.820  -0.142   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.154   0.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.487  -0.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.821   0.628   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.155  -0.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.488   0.628   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.155  -1.682   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.929  -0.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.824  -1.701   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.789  -2.901   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.540  -2.552   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.122  -3.152   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.589  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.617  -3.481   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.078  -3.529   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.983  -5.066   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.556  -3.293   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.181  -4.786   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.104  -2.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.770  -2.011   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.601  -1.009   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.635   0.191   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.351  -0.660   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.907   1.548   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.488   0.947   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.299  -0.581   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.740   1.875   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.159   1.275   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.388   2.203   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.806   1.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.035   2.531   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.453   1.931   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.642   0.402   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.060  -0.198   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      -9.250  -1.726   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0     -10.668  -2.326   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0     -10.857  -3.855   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0     -11.897  -1.398   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0       1.440   3.015   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       1.251   4.544   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.289   4.496   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      19.365   3.967   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      20.094   5.324   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      21.633   5.371   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      19.283   6.633   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      20.012   7.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   72                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   77                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   74                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   71                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   56   72                                                       
CONECT   72   71    2   73                                                  
CONECT   73   72                                                            
CONECT   74   27   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   24   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

View in JSmol

Synonyms

Value	Source
23-(6-Methyl)heptanoate demalonylazalomycin F3a ester	Generator

Chemical Formula

C₆₀H₁₀₅N₃O₁₅

Average Mass

1108.5060 Da

Monoisotopic Mass

1107.75457 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O)[C@H](O)[C@@](O)(C[C@H](O)[C@@H](C)CCC(O)C(C)C(O)CC(O)C(C)C=CC=C(C)C(=O)O[C@@H]([C@@H](C)CCCC=CCCCNC(N)=N)C(C)C=CC=C(C)[C@@H](O)C[C@H](O)C[C@@H](O)C1)O2

InChI Identifier

InChI=1S/C60H105N3O15/c1-37(2)20-15-16-26-55(72)76-47-31-45(64)30-46(65)32-50(67)38(3)22-18-24-42(7)56(41(6)21-14-12-10-11-13-17-29-63-59(61)62)77-58(74)43(8)25-19-23-39(4)51(68)35-52(69)44(9)49(66)28-27-40(5)54(71)36-60(75)57(73)53(70)34-48(33-47)78-60/h10-11,18-19,22-25,37,39-42,44-54,56-57,64-71,73,75H,12-17,20-21,26-36H2,1-9H3,(H4,61,62,63)/t39?,40-,41-,42?,44?,45+,46+,47-,48-,49?,50-,51?,52?,53+,54-,56-,57-,60+/m0/s1

InChI Key

BVUYNCNBQQOXHY-KESYRCDISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboximidamide
Polyol
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

139587635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan G, Hong K, Lin H, She Z, Li J: New azalomycin F analogs from mangrove Streptomyces sp. 211726 with activity against microbes and cancer cells. Mar Drugs. 2013 Mar 12;11(3):817-29. doi: 10.3390/md11030817. [PubMed:23481678 ]
Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
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LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate (NP0221292)

MOL for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

3D MOL for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

3D SDF for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

3D-SDF for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

PDB for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

3D PDB for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

SMILES for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

INCHI for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

Structure for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)

3D Structure for NP0221292 ((1r,3s,5r,7r,9s,15s,30s,31s,33r,34s,35r)-15-[(2s)-10-carbamimidamidodec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl 6-methylheptanoate)