MiMeDB: Showing metabocard for Desferritriacetylfusigen-like antibiotic (MMDBc0010672)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:46:17 UTC

Update Date

2022-08-31 06:32:06 UTC

Metabolite ID

MMDBc0010672

Metabolite Identification

Common Name

Desferritriacetylfusigen-like antibiotic

Description

Desferritriacetylfusigen-like antibiotic belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review a significant number of articles have been published on Desferritriacetylfusigen-like antibiotic.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104462D          

 61 61  0  0  0  0            999 V2000
    5.8047   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    5.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077   -1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    6.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -1.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    4.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069   -0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    6.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    3.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   -5.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -3.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    4.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -4.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 27  1  1  0  0  0  0
 27 12  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  2  0  0  0  0
 29  3  1  0  0  0  0
 29 17  1  0  0  0  0
 29 26  2  0  0  0  0
 30  4  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 24 36  1  4  0  0  0
 25 37  1  4  0  0  0
 26 38  1  4  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 41 35  1  0  0  0  0
 42 30  2  0  0  0  0
 42 33  1  4  0  0  0
 43 31  2  0  0  0  0
 43 34  1  4  0  0  0
 44 32  2  0  0  0  0
 44 35  1  4  0  0  0
 45  7  1  0  0  0  0
 45 18  1  0  0  0  0
 45 36  1  0  0  0  0
 46 19  1  0  0  0  0
 46 37  1  0  0  0  0
 47 20  1  0  0  0  0
 47 38  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 36  2  0  0  0  0
 52 37  2  0  0  0  0
 53 38  2  0  0  0  0
 54 39  2  0  0  0  0
 55 40  2  0  0  0  0
 56 41  2  0  0  0  0
 57 46  1  0  0  0  0
 58 47  1  0  0  0  0
 59 21  1  0  0  0  0
 59 39  1  0  0  0  0
 60 22  1  0  0  0  0
 60 41  1  0  0  0  0
 61 23  1  0  0  0  0
 61 40  1  0  0  0  0
M  END


  Mrv1652305152104462D          

 61 61  0  0  0  0            999 V2000
    5.8047   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8288    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    5.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204    1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    5.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077   -1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    6.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -2.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   -1.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    4.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069   -0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    6.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    3.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   -5.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -3.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867    4.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0185   -0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -4.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9759    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 27  1  1  0  0  0  0
 27 12  1  0  0  0  0
 27 25  2  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 28 24  2  0  0  0  0
 29  3  1  0  0  0  0
 29 17  1  0  0  0  0
 29 26  2  0  0  0  0
 30  4  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 15  1  0  0  0  0
 24 36  1  4  0  0  0
 25 37  1  4  0  0  0
 26 38  1  4  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 41 35  1  0  0  0  0
 42 30  2  0  0  0  0
 42 33  1  4  0  0  0
 43 31  2  0  0  0  0
 43 34  1  4  0  0  0
 44 32  2  0  0  0  0
 44 35  1  4  0  0  0
 45  7  1  0  0  0  0
 45 18  1  0  0  0  0
 45 36  1  0  0  0  0
 46 19  1  0  0  0  0
 46 37  1  0  0  0  0
 47 20  1  0  0  0  0
 47 38  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 36  2  0  0  0  0
 52 37  2  0  0  0  0
 53 38  2  0  0  0  0
 54 39  2  0  0  0  0
 55 40  2  0  0  0  0
 56 41  2  0  0  0  0
 57 46  1  0  0  0  0
 58 47  1  0  0  0  0
 59 21  1  0  0  0  0
 59 39  1  0  0  0  0
 60 22  1  0  0  0  0
 60 41  1  0  0  0  0
 61 23  1  0  0  0  0
 61 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010672

> <DATABASE_NAME>
MIME

> <SMILES>
CN1CCCC(N=C(C)O)C(=O)OCCC(C)=CC(=O)N(O)CCCC(N=C(C)O)C(=O)OCCCC(C)=CC(=O)N(O)CCCC(N=C(C)O)C(=O)OCCC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64N6O14/c1-27-12-11-21-59-39(54)34(43-31(5)49)14-9-20-47(58)38(53)26-29(3)17-23-61-40(55)33(42-30(4)48)13-8-18-45(7)36(51)24-28(2)16-22-60-41(56)35(44-32(6)50)15-10-19-46(57)37(52)25-27/h24-26,33-35,57-58H,8-23H2,1-7H3,(H,42,48)(H,43,49)(H,44,50)

> <INCHI_KEY>
QTOVLTRNLJCOCT-UHFFFAOYSA-N

> <FORMULA>
C41H64N6O14

> <MOLECULAR_WEIGHT>
864.991

> <EXACT_MASS>
864.448050765

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.27653661153636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{7,31-dihydroxy-15,27-bis[(1-hydroxyethylidene)amino]-10,19,22,34-tetramethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacycloheptatriaconta-9,21,33-trien-3-yl}ethanimidic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7441826099999984

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.94716838544462

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4599830382712655

> <JCHEM_PKA_STRONGEST_BASIC>
1.8903145049069896

> <JCHEM_POLAR_SURFACE_AREA>
278.06

> <JCHEM_REFRACTIVITY>
223.80240000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7,31-dihydroxy-15,27-bis[(1-hydroxyethylidene)amino]-10,19,22,34-tetramethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacycloheptatriaconta-9,21,33-trien-3-yl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.835 -11.507   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.737   3.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.165   3.892   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.505  14.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.726  -2.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.304  -5.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.664   8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.614  10.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.241  -3.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.789  -5.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.805 -10.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.320 -11.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.303   9.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.244  -4.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.786  -3.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.225   2.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.676   4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.788   9.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.307  -6.535   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.723  -1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.287  -9.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.743   1.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.158   6.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.703   5.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.832 -10.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.198   2.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.317 -10.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.222   3.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.680   3.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.055  12.672   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.729  -3.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.301  -4.188   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.634  10.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.762  -5.707   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.268  -2.461   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.700   6.585   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.829  -9.159   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.201   0.992   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.766  -6.880   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.637   8.864   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.265  -1.287   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      11.084  11.477   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.247  -5.430   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      14.783  -2.737   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      15.202   8.195   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.311  -7.709   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       9.719  -0.458   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0      13.576  12.428   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.214  -3.704   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.816  -4.464   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.209   6.276   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.344  -9.436   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       7.686   1.268   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.251  -6.604   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.122   9.140   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      15.780  -1.563   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.796  -7.433   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.234  -0.735   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.284  -8.331   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      13.746   0.163   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      11.155   7.414   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   45                                                            
CONECT    8   13   18                                                       
CONECT    9   14   20                                                       
CONECT   10   15   19                                                       
CONECT   11   12   21                                                       
CONECT   12   11   27                                                       
CONECT   13    8   33                                                       
CONECT   14    9   34                                                       
CONECT   15   10   35                                                       
CONECT   16   22   28                                                       
CONECT   17   23   29                                                       
CONECT   18    8   45                                                       
CONECT   19   10   46                                                       
CONECT   20    9   47                                                       
CONECT   21   11   59                                                       
CONECT   22   16   60                                                       
CONECT   23   17   61                                                       
CONECT   24   28   36                                                       
CONECT   25   27   37                                                       
CONECT   26   29   38                                                       
CONECT   27    1   12   25                                                  
CONECT   28    2   16   24                                                  
CONECT   29    3   17   26                                                  
CONECT   30    4   42   48                                                  
CONECT   31    5   43   49                                                  
CONECT   32    6   44   50                                                  
CONECT   33   13   40   42                                                  
CONECT   34   14   39   43                                                  
CONECT   35   15   41   44                                                  
CONECT   36   24   45   51                                                  
CONECT   37   25   46   52                                                  
CONECT   38   26   47   53                                                  
CONECT   39   34   54   59                                                  
CONECT   40   33   55   61                                                  
CONECT   41   35   56   60                                                  
CONECT   42   30   33                                                       
CONECT   43   31   34                                                       
CONECT   44   32   35                                                       
CONECT   45    7   18   36                                                  
CONECT   46   19   37   57                                                  
CONECT   47   20   38   58                                                  
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   40                                                            
CONECT   56   41                                                            
CONECT   57   46                                                            
CONECT   58   47                                                            
CONECT   59   21   39                                                       
CONECT   60   22   41                                                       
CONECT   61   23   40                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₄₁H₆₄N₆O₁₄

Average Mass

864.991

Monoisotopic Mass

864.448050765

IUPAC Name

N-{7,31-dihydroxy-15,27-bis[(1-hydroxyethylidene)amino]-10,19,22,34-tetramethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacycloheptatriaconta-9,21,33-trien-3-yl}ethanimidic acid

Traditional Name

N-{7,31-dihydroxy-15,27-bis[(1-hydroxyethylidene)amino]-10,19,22,34-tetramethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacycloheptatriaconta-9,21,33-trien-3-yl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN1CCCC(N=C(C)O)C(=O)OCCC(C)=CC(=O)N(O)CCCC(N=C(C)O)C(=O)OCCCC(C)=CC(=O)N(O)CCCC(N=C(C)O)C(=O)OCCC(C)=CC1=O

InChI Identifier

InChI=1S/C41H64N6O14/c1-27-12-11-21-59-39(54)34(43-31(5)49)14-9-20-47(58)38(53)26-29(3)17-23-61-40(55)33(42-30(4)48)13-8-18-45(7)36(51)24-28(2)16-22-60-41(56)35(44-32(6)50)15-10-19-46(57)37(52)25-27/h24-26,33-35,57-58H,8-23H2,1-7H3,(H,42,48)(H,43,49)(H,44,50)

InChI Key

QTOVLTRNLJCOCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Lactone
Lactam
Hydroxamic acid
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.46	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	278.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	223.8 m³·mol⁻¹	ChemAxon
Polarizability	90.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

139585926

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Desferritriacetylfusigen-like antibiotic (MMDBc0010672)

MOL for #<Metabolite:0x00007fecf0c890a8>

3D MOL for #<Metabolite:0x00007fecf0c890a8>

3D SDF for #<Metabolite:0x00007fecf0c890a8>

3D-SDF for #<Metabolite:0x00007fecf0c890a8>

PDB for #<Metabolite:0x00007fecf0c890a8>

3D PDB for #<Metabolite:0x00007fecf0c890a8>

SMILES for #<Metabolite:0x00007fecf0c890a8>

INCHI for #<Metabolite:0x00007fecf0c890a8>

Structure for #<Metabolite:0x00007fecf0c890a8>

3D Structure for #<Metabolite:0x00007fecf0c890a8>