Showing metabocard for Mutanobactin A (MMDBc0018943)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:05:30 UTC
Update Date2022-08-31 06:44:42 UTC
Metabolite IDMMDBc0018943
Metabolite Identification
Common NameMutanobactin A
DescriptionMutanobactin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Mutanobactin A is a very strong basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb5f5c680>


  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
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 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
Download

3D MOL for #<Metabolite:0x00007fecb5f5c680>

Download
3D SDF for #<Metabolite:0x00007fecb5f5c680>

  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
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 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

$$$$

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3D-SDF for #<Metabolite:0x00007fecb5f5c680>
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PDB for #<Metabolite:0x00007fecb5f5c680>
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

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3D PDB for #<Metabolite:0x00007fecb5f5c680>
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SMILES for #<Metabolite:0x00007fecb5f5c680>
[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
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INCHI for #<Metabolite:0x00007fecb5f5c680>
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
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SynonymsNot Available
Molecular FormulaC36H60N6O7S
Average Mass720.97
Monoisotopic Mass720.42441947
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 NumberNot 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 KeyWDKYFUSPNIQGDO-IBCSGKGJSA-N