NP-MRD: Showing NP-Card for Alligamycin B (NP0333731)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-08-15 18:47:39 UTC

Updated at

2024-09-27 20:17:54 UTC

NP-MRD ID

NP0333731

Natural Product DOI

https://doi.org/10.57994/3210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alligamycin B

Description

It was first documented in 2024 (PMID: 39313764). Based on a literature review a significant number of articles have been published on Alligamycin B (PMID: 39313749) (PMID: 39313744) (PMID: 39313710) (PMID: 39313706).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04292321202D          

 63 65  0  0  1  0            999 V2000
   -1.1263    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    3.5254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7749    3.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    3.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2038    3.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1027    4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
  9 13  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  6 32  2  0  0  0  0
  4 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 47  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 11  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 45 61  2  0  0  0  0
 39 62  1  1  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
  2 63  1  0  0  0  0
M  END


  Mrv2104 04292321202D          

 63 65  0  0  1  0            999 V2000
   -1.1263    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    3.5254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7749    3.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    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
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    3.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2038    3.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1027    4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  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  2  0  0  0  0
  9 13  1  1  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  6 32  2  0  0  0  0
  4 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 47  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 11  1  0  0  0  0
 51 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 45 61  2  0  0  0  0
 39 62  1  1  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
  2 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C[C@H]1OC(=O)[C@H](CCCCCCC(C)=O)[C@@H](O)\C(C)=C\C(=O)C[C@H](C)CC[C@H]2CC[C@@H](C)[C@@]3(C[C@H](O)C[C@@H](CC(=O)[C@H]1C)O3)O2)[C@@H](C)[C@H](O)C(=C\C=C\C(O)=O)\C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O15/c1-28-18-20-36-21-19-30(3)48(62-36)27-35(51)24-37(63-48)25-40(52)32(5)42(26-41(59-7)33(6)45(56)39(46(57)60-8)16-13-17-43(53)54)61-47(58)38(15-12-10-9-11-14-31(4)49)44(55)29(2)23-34(50)22-28/h13,16-17,23,28,30,32-33,35-38,41-42,44-45,51,55-56H,9-12,14-15,18-22,24-27H2,1-8H3,(H,53,54)/b17-13+,29-23+,39-16-/t28-,30-,32-,33-,35-,36+,37+,38-,41-,42-,44+,45+,48+/m1/s1

> <INCHI_KEY>
BDMBBPLBQQUAEP-HYVOKNBOSA-N

> <FORMULA>
C48H74O15

> <MOLECULAR_WEIGHT>
891.105

> <EXACT_MASS>
890.502771683

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.25126263217913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6S,7S,8R)-9-[(1S,3R,5S,8S,9R,12R,13R,14E,18R,21S,24R)-3,13-dihydroxy-8,14,18,24-tetramethyl-7,11,16-trioxo-12-(7-oxooctyl)-10,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacos-14-en-9-yl]-6-hydroxy-8-methoxy-5-(methoxycarbonyl)-7-methylnona-2,4-dienoic acid

> <JCHEM_LOGP>
6.208382283000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.695419121354325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.012142435374647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798235695510285

> <JCHEM_POLAR_SURFACE_AREA>
229.48999999999998

> <JCHEM_REFRACTIVITY>
235.16870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6S,7S,8R)-9-[(1S,3R,5S,8S,9R,12R,13R,14E,18R,21S,24R)-3,13-dihydroxy-8,14,18,24-tetramethyl-7,11,16-trioxo-12-(7-oxooctyl)-10,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacos-14-en-9-yl]-6-hydroxy-8-methoxy-5-(methoxycarbonyl)-7-methylnona-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-23         0                                  
HETATM    1  O   UNK     0      -2.102   4.727   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.780   6.581   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.446   7.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  17.710   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.428   7.224   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.272   6.699   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.605   5.929   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.114   7.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.925   8.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.939   6.699   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   62   63                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   62                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   61                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   11   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   45                                                            
CONECT   62   39   34                                                       
CONECT   63   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₄O₁₅

Average Mass

891.1050 Da

Monoisotopic Mass

890.50277 Da

IUPAC Name

(2E,4Z,6S,7S,8R)-9-[(1S,3R,5S,8S,9R,12R,13R,14E,18R,21S,24R)-3,13-dihydroxy-8,14,18,24-tetramethyl-7,11,16-trioxo-12-(7-oxooctyl)-10,25,26-trioxatricyclo[19.3.1.1^{1,5}]hexacos-14-en-9-yl]-6-hydroxy-8-methoxy-5-(methoxycarbonyl)-7-methylnona-2,4-dienoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H](C[C@H]1OC(=O)[C@H](CCCCCCC(C)=O)[C@@H](O)\C(C)=C\C(=O)C[C@H](C)CC[C@H]2CC[C@@H](C)[C@@]3(C[C@H](O)C[C@@H](CC(=O)[C@H]1C)O3)O2)[C@@H](C)[C@H](O)C(=C\C=C\C(O)=O)\C(=O)OC

InChI Identifier

InChI=1S/C48H74O15/c1-28-18-20-36-21-19-30(3)48(62-36)27-35(51)24-37(63-48)25-40(52)32(5)42(26-41(59-7)33(6)45(56)39(46(57)60-8)16-13-17-43(53)54)61-47(58)38(15-12-10-9-11-14-31(4)49)44(55)29(2)23-34(50)22-28/h13,16-17,23,28,30,32-33,35-38,41-42,44-45,51,55-56H,9-12,14-15,18-22,24-27H2,1-8H3,(H,53,54)/b17-13+,29-23+,39-16-/t28-,30-,32-,33-,35-,36+,37+,38-,41-,42-,44+,45+,48+/m1/s1

InChI Key

BDMBBPLBQQUAEP-HYVOKNBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	yiqiao@dtu.dk	Technical University of Denmark	Yijun Qiao	2024-08-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	yiqiao@dtu.dk	Technical University of Denmark	Yijun Qiao	2024-08-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	yiqiao@dtu.dk	Technical University of Denmark	Yijun Qiao	2024-08-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	yiqiao@dtu.dk	Technical University of Denmark	Yijun Qiao	2024-08-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)	yiqiao@dtu.dk	Technical University of Denmark	Yijun Qiao	2024-08-15	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
iranensis		Not Available

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	6.21	ChemAxon
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.49 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	235.17 m³·mol⁻¹	ChemAxon
Polarizability	97.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kara D, Liu Y, Chen S, Garrett T, Younis A, Sugawara M, Bolen MA, Bi X, Wazni O, Nakagawa H, Kwon D, Nguyen C: In vivo cardiac diffusion tensor imaging on an MR system featuring ultrahigh performance gradients with 200 mT/m maximum gradient strength. Magn Reson Med. 2024 Sep 23. doi: 10.1002/mrm.30308. [PubMed:39313764 ]
Peng D, Yang S, Zhai H: The causal relationship between cholecystectomy and IBD/IBS and the role of bile acids and gut microbiota: a two-sample Mendelian randomization study. Int J Colorectal Dis. 2024 Sep 24;39(1):149. doi: 10.1007/s00384-024-04726-4. [PubMed:39313749 ]
Sahli E, Ozmert E, Gunel MD, Atilla H: Evaluation of the efficacy of subtenon autologous platelet-rich plasma therapy in patients with retinitis pigmentosa and factors affecting response to the treatment. Int Ophthalmol. 2024 Sep 23;44(1):388. doi: 10.1007/s10792-024-03305-4. [PubMed:39313744 ]
Kancherla R, Lohith TN, Deshmukh S, Mulka SR, Kuruvalli G, Reddy MBM: Synthesis, spectroscopic characterization, DFT calculations, in silico-ADMET and molecular docking analysis of novel quinoline-substituted 5H-chromeno [2,3-b] pyridine derivatives as antibacterial agents. Mol Divers. 2024 Sep 23. doi: 10.1007/s11030-024-10982-x. [PubMed:39313710 ]
Wei L, Zhang L, Zhao D, Ma Y, Yang L: The characteristic activity of regulatory B cells during the occurrence and development of insulin resistance. Endocrine. 2024 Sep 23. doi: 10.1007/s12020-024-04040-7. [PubMed:39313706 ]

Showing NP-Card for Alligamycin B (NP0333731)

MOL for NP0333731 (Alligamycin B)

3D MOL for NP0333731 (Alligamycin B)

3D SDF for NP0333731 (Alligamycin B)

3D-SDF for NP0333731 (Alligamycin B)

PDB for NP0333731 (Alligamycin B)

3D PDB for NP0333731 (Alligamycin B)

SMILES for NP0333731 (Alligamycin B)

INCHI for NP0333731 (Alligamycin B)

Structure for NP0333731 (Alligamycin B)

3D Structure for NP0333731 (Alligamycin B)