MiMeDB: Showing metabocard for Mutanobactin A (MMDBc0018943)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:05:30 UTC

Update Date

2022-08-31 06:44:42 UTC

MiMeDB ID

MMDBc0018943

Metabolite Identification

Common Name

Mutanobactin A

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111052D          

 57 59  0  0  1  0            999 V2000
   -6.2004    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    5.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.0615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1198    4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9735    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2299    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1495    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    3.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    4.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -0.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    1.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    4.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    4.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    2.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  1  0  0  0
 24 18  1  6  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  6  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 23  1  0  0  0  0
 37 19  1  0  0  0  0
 37 31  2  0  0  0  0
 38 23  1  0  0  0  0
 38 32  2  0  0  0  0
 39 24  1  0  0  0  0
 39 34  2  0  0  0  0
 40 25  1  4  0  0  0
 40 35  2  0  0  0  0
 41 30  1  0  0  0  0
 41 33  2  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 42 36  1  0  0  0  0
 43 27  2  0  0  0  0
 44 31  1  0  0  0  0
 32 45  1  4  0  0  0
 33 46  1  4  0  0  0
 34 47  1  4  0  0  0
 48 35  1  0  0  0  0
 49 36  2  0  0  0  0
 50 20  1  0  0  0  0
 50 28  1  0  0  0  0
 23 51  1  1  0  0  0
 24 52  1  6  0  0  0
 53 25  1  0  0  0  0
 26 54  1  6  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 30 57  1  6  0  0  0
M  END


  Mrv1652305152111052D          

 57 59  0  0  1  0            999 V2000
   -6.2004    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    5.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.0615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1198    4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9735    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2299    3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.6477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1495    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    4.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164    3.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    4.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -0.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    1.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    4.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    4.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -1.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    1.7211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    2.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    2.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  1  0  0  0
 24 18  1  6  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  1  6  0  0  0
 31 25  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 23  1  0  0  0  0
 37 19  1  0  0  0  0
 37 31  2  0  0  0  0
 38 23  1  0  0  0  0
 38 32  2  0  0  0  0
 39 24  1  0  0  0  0
 39 34  2  0  0  0  0
 40 25  1  4  0  0  0
 40 35  2  0  0  0  0
 41 30  1  0  0  0  0
 41 33  2  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 42 36  1  0  0  0  0
 43 27  2  0  0  0  0
 44 31  1  0  0  0  0
 32 45  1  4  0  0  0
 33 46  1  4  0  0  0
 34 47  1  4  0  0  0
 48 35  1  0  0  0  0
 49 36  2  0  0  0  0
 50 20  1  0  0  0  0
 50 28  1  0  0  0  0
 23 51  1  1  0  0  0
 24 52  1  6  0  0  0
 53 25  1  0  0  0  0
 26 54  1  6  0  0  0
 55 28  1  0  0  0  0
 56 29  1  0  0  0  0
 30 57  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018943

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]([H])(C)N=C(O)[C@]([H])(CC(C)C)N=C(O)C([H])(C(=O)CCCCCCCCC)C1([H])CN=C(O)C([H])(CS1)N=C(O)[C@@]([H])(N=C2O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25?,26+,28?,29?,30+/m1/s1

> <INCHI_KEY>
WDKYFUSPNIQGDO-IBCSGKGJSA-N

> <FORMULA>
C36H60N6O7S

> <MOLECULAR_WEIGHT>
720.97

> <EXACT_MASS>
720.42441947

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
80.95038161924147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,13R,16S)-19-decanoyl-3,6,15,18,23-pentahydroxy-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosa-2,5,14,17,22-pentaen-12-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.007666888656163

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.435867532841926

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.6233355776752

> <JCHEM_PKA_STRONGEST_BASIC>
11.769648980279616

> <JCHEM_POLAR_SURFACE_AREA>
200.32999999999996

> <JCHEM_REFRACTIVITY>
193.88730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,13R,16S)-19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosa-2,5,14,17,22-pentaen-12-one

> <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     -11.574   6.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.276   9.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.775  12.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.452  -3.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.796  -3.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.922   6.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.240   7.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.907   6.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.573   7.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.239   6.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.906   7.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.572   6.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.238   7.058   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.108   1.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.856   0.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.905   6.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.643   2.712   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.936   9.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.204   3.350   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.836   1.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.663  10.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.054  -2.742   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.575   5.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.824   8.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.817   0.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.617   1.262   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.429   7.058   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.215   3.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.763   6.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.912  -1.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.279   0.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.320   7.751   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.682   0.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.886   7.341   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.376  -1.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.088   4.263   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.620   1.868   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       8.617   6.921   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       4.290   7.973   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       2.960  -0.491   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.401  -0.817   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      10.103   2.723   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       0.429   8.598   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.457  -0.735   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.925   9.167   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.736  -1.085   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.031   8.623   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.012  -2.593   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.605   4.531   0.000  0.00  0.00           O+0
HETATM   50  S   UNK     0       2.568   3.213   0.000  0.00  0.00           S+0
HETATM   51  H   UNK     0       8.227   4.969   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.711   6.579   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.229  -0.882   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.255   1.982   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.139   2.411   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.096   5.518   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.770   0.324   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14   15   17                                                       
CONECT   15   14   26                                                       
CONECT   16   13   27                                                       
CONECT   17   14   42                                                       
CONECT   18   21   24                                                       
CONECT   19   28   37                                                       
CONECT   20   25   50                                                       
CONECT   21    2    3   18                                                  
CONECT   22    4    5   30                                                  
CONECT   23    6   36   38   51                                             
CONECT   24   18   32   39   52                                             
CONECT   25   20   31   40   53                                             
CONECT   26   15   33   42   54                                             
CONECT   27   16   29   43                                                  
CONECT   28   19   29   50   55                                             
CONECT   29   27   28   34   56                                             
CONECT   30   22   35   41   57                                             
CONECT   31   25   37   44                                                  
CONECT   32   24   38   45                                                  
CONECT   33   26   41   46                                                  
CONECT   34   29   39   47                                                  
CONECT   35   30   40   48                                                  
CONECT   36   23   42   49                                                  
CONECT   37   19   31                                                       
CONECT   38   23   32                                                       
CONECT   39   24   34                                                       
CONECT   40   25   35                                                       
CONECT   41   30   33                                                       
CONECT   42   17   26   36                                                  
CONECT   43   27                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   20   28                                                       
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀N₆O₇S

Average Molecular Weight

720.97

Monoisotopic Molecular Weight

720.42441947

IUPAC Name

(4S,7S,13R,16S)-19-decanoyl-3,6,15,18,23-pentahydroxy-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosa-2,5,14,17,22-pentaen-12-one

Traditional Name

(4S,7S,13R,16S)-19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0^{7,11}]pentacosa-2,5,14,17,22-pentaen-12-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@@]([H])(C)N=C(O)[C@]([H])(CC(C)C)N=C(O)C([H])(C(=O)CCCCCCCCC)C1([H])CN=C(O)C([H])(CS1)N=C(O)[C@@]([H])(N=C2O)C(C)C

InChI Identifier

InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t23-,24+,25?,26+,28?,29?,30+/m1/s1

InChI Key

WDKYFUSPNIQGDO-IBCSGKGJSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.01	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	11.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	200.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	193.89 m³·mol⁻¹	ChemAxon
Polarizability	80.95 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

Spectra

Not Available

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

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 Mutanobactin A (MMDBc0018943)

MOL for #<Metabolite:0x000055b76dd5e380>

3D MOL for #<Metabolite:0x000055b76dd5e380>

3D SDF for #<Metabolite:0x000055b76dd5e380>

3D-SDF for #<Metabolite:0x000055b76dd5e380>

PDB for #<Metabolite:0x000055b76dd5e380>

3D PDB for #<Metabolite:0x000055b76dd5e380>

SMILES for #<Metabolite:0x000055b76dd5e380>

INCHI for #<Metabolite:0x000055b76dd5e380>

Structure for #<Metabolite:0x000055b76dd5e380>

3D Structure for #<Metabolite:0x000055b76dd5e380>