NP-MRD: Showing NP-Card for 7-o-malonyl macrolactin A (NP0006301)

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Record Information

Version

2.0

Created at

2020-12-09 03:21:25 UTC

Updated at

2021-07-15 16:54:24 UTC

NP-MRD ID

NP0006301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-o-malonyl macrolactin A

Provided By

NPAtlas

Description

7-o-malonyl macrolactin A is found in Bacillus. 7-o-malonyl macrolactin A was first documented in 2006 (PMID: 16641438).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

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  Mrv1652306242121123D          

 71 71  0  0  0  0            999 V2000
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   -2.4916    2.5211    0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2580    1.0513    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3163    0.1763    1.0780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9853   -0.7352    0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7791   -1.7970    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -2.9945    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -3.4518   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.8883   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.0083   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3108   -3.2794    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.7078   -0.9952 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2223   -3.6415   -0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0841   -4.7351   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.3708   -0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0640   -1.3598   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.5014   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.4066   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.0191   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.4627   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0376    1.2134   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.8376    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -0.1848    1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.6388    0.6420 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2149    1.0589    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446    0.0328    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    1.7017    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    1.3757   -0.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2724    2.5071    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    3.7799    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.3444   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    4.6487   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    4.4552    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    5.5428    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    3.3041    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    2.5573    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1846    0.7325   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.8497    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.5060    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.7278    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.0921   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.0465   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -1.5567    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -3.6557    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -3.5010   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -4.1976   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -5.0869    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -3.7260    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.8445   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -4.5737   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.6368    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -5.4318   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -2.0317    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -2.4750   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -1.3040   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    0.1668   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.6757   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0330   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -0.3608    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.5954   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.6941    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    2.7029    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    1.6755   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.8080    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    2.1800    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    4.4510    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    4.6368   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    5.1156   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  6  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
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 24 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)O[C@]1([H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(/[H])=C([H])\C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31)/b4-2-,9-5-,11-6-,14-8-,16-10-,18-12-/t21-,22+,23+,24-/m1/s1

> <INCHI_KEY>
ZJSLOGHFCRASLO-CXZRNRRKSA-N

> <FORMULA>
C27H36O8

> <MOLECULAR_WEIGHT>
488.577

> <EXACT_MASS>
488.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.719244019348295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.846698694333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.62921906283227

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1862848992251935

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7499811754467656

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
138.9747

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
   -3.6948    2.8409    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    2.5211    0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2580    1.0513    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.1763    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -0.7352    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -1.7970    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -2.9945    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -3.4518   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.8883   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.0083   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3108   -3.2794    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.7078   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.6415   -0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0841   -4.7351   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.3708   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.3598   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.5014   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.4066   -2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.0191   -1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.4627   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0376    1.2134   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.8376    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -0.1848    1.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.6388    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    1.0589    1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446    0.0328    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    1.7017    1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    1.3757   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    2.5071    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    3.7799    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    4.3444   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    4.6487   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    4.4552    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    5.5428    1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    3.3041    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    2.5573    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    3.9721    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.8332   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.7325   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.8497    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.5060    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.7278    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -0.0921   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -1.0465   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -1.5567    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7250   -3.6557    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -3.5010   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -4.1976   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -5.0869    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -3.7260    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.8445   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -4.5737   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.6368    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -5.4318   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -2.0317    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -2.4750   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -1.3040   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    0.1668   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.6757   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0330   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -0.3608    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.5954   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.6941    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5135    2.7029    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    1.6755   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.8080    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    2.1800    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    4.4510    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    4.6368   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976    5.1156   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35  2  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
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 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  1
 24 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.695   2.841   1.475  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.492   2.521   0.567  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.258   1.051   0.482  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.316   0.176   1.078  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.985  -0.735   0.078  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.779  -1.797   0.705  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.049  -2.994   0.229  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.572  -3.452  -1.040  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.346  -3.888  -1.243  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.253  -4.008  -0.280  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.311  -3.279   0.857  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.926  -3.708  -0.995  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.222  -3.642  -0.049  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.084  -4.735  -0.150  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.005  -2.371  -0.264  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.064  -1.360  -0.826  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.368  -0.501  -1.775  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.662  -0.407  -2.412  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.750   0.019  -1.811  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.812   0.463  -0.406  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.038   1.213  -0.291  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.027   0.838   0.565  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.878  -0.185   1.273  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.258   1.639   0.642  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.215   1.059   1.627  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.945   0.033   2.267  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.428   1.702   1.812  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.632   1.376  -0.013  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.272   2.507   0.714  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126   3.780   0.441  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.327   4.344  -0.593  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.045   4.649  -0.606  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.860   4.455   0.508  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.204   5.543   1.175  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.426   3.304   0.984  0.00  0.00           O+0
HETATM   36  H   UNK     0      -3.530   2.520   2.502  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.641   2.557   1.017  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.702   3.972   1.509  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.861   2.833  -0.456  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.185   0.733  -0.600  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.261   0.850   0.919  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.803  -0.506   1.810  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.063   0.728   1.698  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.750  -0.092  -0.463  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.291  -1.046  -0.695  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.195  -1.557   1.702  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.725  -3.656   0.839  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.274  -3.501  -1.927  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.136  -4.198  -2.304  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.108  -5.087   0.049  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.760  -3.726   1.624  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.034  -2.845  -1.675  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.694  -4.574  -1.696  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.162  -3.637   0.993  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.692  -5.432  -0.718  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.355  -2.032   0.753  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.884  -2.475  -0.900  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.967  -1.304  -0.425  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.466   0.167  -2.112  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.765  -0.676  -3.481  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.674   0.033  -2.416  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.945  -0.361   0.320  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.762   1.595  -0.360  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.086   2.694   0.905  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.514   2.703   1.896  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.024   1.676  -0.856  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.090   0.808   0.780  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.914   2.180   1.553  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.759   4.451   1.110  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.855   4.637  -1.548  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.398   5.116  -1.540  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   35   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   12   50                                             
CONECT   11   10   51                                                       
CONECT   12   10   13   52   53                                             
CONECT   13   12   14   15   54                                             
CONECT   14   13   55                                                       
CONECT   15   13   16   56   57                                             
CONECT   16   15   17   58                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   28   62                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   63   64                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   65                                                       
CONECT   28   20   29   66   67                                             
CONECT   29   28   30   68                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30   32   70                                                  
CONECT   32   31   33   71                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    2                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

RDKit          3D

71 71  0  0  0  0  0  0  0  0999 V2000
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   -2.4916    2.5211    0.5665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2580    1.0513    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.1763    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -0.7352    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5719   -3.4518   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.8883   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -4.0083   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3108   -3.2794    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.7078   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.6415   -0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0841   -4.7351   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3684   -0.5014   -1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8121    0.4627   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0376    1.2134   -0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9446    0.0328    2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0454    4.6487   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4262    3.3041    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.5203    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1846    0.7325   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6736    0.0330   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -0.3608    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.5954   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0896    0.8080    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 13 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
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 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
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 25 27  1  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35  2  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  6
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  1
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
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 24 63  1  0
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 27 65  1  0
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 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₈

Average Mass

488.5770 Da

Monoisotopic Mass

488.24102 Da

IUPAC Name

3-{[(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy}-3-oxopropanoic acid

Traditional Name

3-{[(3Z,5Z,8S,9Z,11Z,14S,16R,17Z,19Z,24R)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy}-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC\C=C/C=C\[C@H](O)C[C@@H](O)C\C=C/C=C\[C@H](C\C=C/C=C\C(=O)O1)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C27H36O8/c1-21-13-7-3-2-4-8-14-22(28)19-23(29)15-9-5-10-16-24(35-27(33)20-25(30)31)17-11-6-12-18-26(32)34-21/h2,4-6,8-12,14,16,18,21-24,28-29H,3,7,13,15,17,19-20H2,1H3,(H,30,31)/b4-2-,9-5-,11-6-,14-8-,16-10-,18-12-/t21-,22+,23+,24-/m1/s1

InChI Key

ZJSLOGHFCRASLO-CXZRNRRKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus	NPAtlas	16641438

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	4.07	ALOGPS
logP	3.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.97 m³·mol⁻¹	ChemAxon
Polarizability	52.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Romero-Tabarez M, Jansen R, Sylla M, Lunsdorf H, Haussler S, Santosa DA, Timmis KN, Molinari G: 7-O-malonyl macrolactin A, a new macrolactin antibiotic from Bacillus subtilis active against methicillin-resistant Staphylococcus aureus, vancomycin-resistant enterococci, and a small-colony variant of Burkholderia cepacia. Antimicrob Agents Chemother. 2006 May;50(5):1701-9. doi: 10.1128/AAC.50.5.1701-1709.2006. [PubMed:16641438 ]

Showing NP-Card for 7-o-malonyl macrolactin A (NP0006301)

MOL for NP0006301 (7-o-malonyl macrolactin A)

3D MOL for NP0006301 (7-o-malonyl macrolactin A)

3D SDF for NP0006301 (7-o-malonyl macrolactin A)

3D-SDF for NP0006301 (7-o-malonyl macrolactin A)

PDB for NP0006301 (7-o-malonyl macrolactin A)

3D PDB for NP0006301 (7-o-malonyl macrolactin A)

SMILES for NP0006301 (7-o-malonyl macrolactin A)

INCHI for NP0006301 (7-o-malonyl macrolactin A)

Structure for NP0006301 (7-o-malonyl macrolactin A)

3D Structure for NP0006301 (7-o-malonyl macrolactin A)