NP-MRD: Showing NP-Card for Laidlomycin (NP0023698)

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Record Information

Version

2.0

Created at

2021-01-06 08:45:17 UTC

Updated at

2021-07-15 17:42:27 UTC

NP-MRD ID

NP0023698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Laidlomycin

Provided By

NPAtlas

Description

GNF-Pf-1770 is a drug. Laidlomycin is found in Streptomyces eurocidicus and Streptomyces S-822. Laidlomycin was first documented in 1976 (PMID: 956058). Based on a literature review very few articles have been published on GNF-Pf-1770.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108203D          

111115  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108203D          

111115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0023698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]2(O[C@@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[H])[C@]2([H])O[C@@](O[H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O12/c1-10-28(40)45-30(24(7)33(41)42)23(6)31-22(5)25(39)17-36(47-31)14-13-34(8,49-36)27-11-12-35(9,46-27)32-20(3)16-26(44-32)29-19(2)15-21(4)37(43,18-38)48-29/h19-27,29-32,38-39,43H,10-18H2,1-9H3,(H,41,42)/t19-,20+,21-,22-,23+,24-,25+,26+,27+,29+,30+,31-,32+,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
ZNBNBTIDJSKEAM-UHFFFAOYSA-N

> <FORMULA>
C37H62O12

> <MOLECULAR_WEIGHT>
698.891

> <EXACT_MASS>
698.424127436

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.31020978480751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-4-[(2S,5S,7S,8S,9R)-9-hydroxy-2-[(2S,2'R,3'R,5R,5'R)-5'-[(2R,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.79227956733333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107248305225333

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.172277977931688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928957647588395

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
176.88300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-4-[(2S,5S,7S,8S,9R)-9-hydroxy-2-[(2S,2'R,3'R,5R,5'R)-5'-[(2R,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
  -10.7251    2.6924    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2282    2.8673    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.5956    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.3233    1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956    0.7344   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.4872    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4632   -1.5946   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7671   -1.4506    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017   -2.9196   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850   -3.7488   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -3.2610    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1525   -0.7304   -0.5906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2041   -0.6980   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.0431   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8621   -0.3598   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.1676   -0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3942   -0.5071    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.2747    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -0.3651   -0.3629 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0982    0.7980    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.1142   -1.1680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9284   -0.3058   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -0.5226   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.2130   -1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2925   -2.5958   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.3933   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9506   -0.1877   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -1.0824   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716   -0.5278   -0.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3037    0.5562    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601    1.0022    0.7417 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4024    2.3887    1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    0.4228    2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8382   -0.9543    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    0.7582   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6929   -0.2169    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    0.3307   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248    0.0453   -1.7589 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0222    1.3900   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -1.5282    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -1.0784    0.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -0.1532    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.3479   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.0957   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    1.6863   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    2.0918   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    1.4942   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.5391   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9960    2.1714    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9888    2.6523    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9708    1.6977   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2144    3.5234   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9067    3.7285    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0251    3.1311   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3993   -0.6204    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6797   -1.4644   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954   -0.7877   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209   -1.1248    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2912   -2.4430    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -3.7063    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -1.8239   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -1.4972   -2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006   -0.9799   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4857    0.2724   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -0.2333    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.2025    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -1.2739    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -1.3318    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -2.2408    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    0.4179    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    1.1477    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    1.5931   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -2.1247   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -0.6831   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    0.7563   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.4185   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.1828   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -3.0081   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -3.2393   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2865    0.5915   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.9470   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -1.2819   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676    2.4377    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7486    0.8740    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921    0.7506    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163   -1.3418    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    1.7344   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8788   -0.1977    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4600   -1.2621   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783    0.0144   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4373    1.0854   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7210   -0.6003   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -0.6434   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    1.3536   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817    1.6523   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    2.2198   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -2.6216    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0376   -1.0403    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.9785    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.2655    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3375    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.8932    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    1.9436    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.1930   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    3.1925   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.1093   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795    1.8711   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0072    2.4186    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    1.4869    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782    3.1566    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 28 40  1  0
 40 41  1  0
 41 42  1  0
 24 43  1  0
 19 44  1  0
 16 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 14  1  0
 44 16  1  0
 43 21  1  0
 41 26  1  0
 38 29  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  6 55  1  1
  7 56  1  6
  8 57  1  0
  8 58  1  0
  8 59  1  0
 11 60  1  0
 12 61  1  6
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  1
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  6
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  1
 28 82  1  6
 29 83  1  1
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  1
 42101  1  0
 42102  1  0
 42103  1  0
 45104  1  0
 45105  1  0
 46106  1  6
 47107  1  0
 48108  1  6
 49109  1  0
 49110  1  0
 49111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.725   2.692   0.440  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.228   2.867   0.308  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.587   1.596   0.704  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.503   1.323   1.925  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.096   0.734  -0.265  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.474  -0.487   0.029  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.463  -1.595  -0.428  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.767  -1.451   0.326  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.902  -2.920  -0.107  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.685  -3.749  -1.018  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.609  -3.261   1.198  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.152  -0.730  -0.591  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.204  -0.698  -2.110  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.990   0.043  -0.064  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.862  -0.360  -0.790  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.688   0.168  -0.264  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.394  -0.507   1.033  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.107  -1.275   0.720  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.510  -0.365  -0.363  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.098   0.798   0.345  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.528  -1.114  -1.168  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.928  -0.306  -2.355  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.415  -0.523  -2.422  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.777  -1.213  -1.126  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.293  -2.596  -1.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.755  -0.393  -0.316  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.951  -0.188  -0.963  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.871  -1.082  -0.503  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.272  -0.528  -0.420  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.304   0.556   0.439  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.560   1.002   0.742  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.402   2.389   1.009  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.873   0.423   2.130  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.838  -0.954   2.125  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.619   0.758  -0.252  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.693  -0.217   0.205  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.188   0.331  -1.612  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.725   0.045  -1.759  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.022   1.390  -1.981  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.457  -1.528   0.869  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.019  -1.078   0.975  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.802  -0.153   2.151  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.619  -1.348  -0.376  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.620  -0.096  -1.119  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.756   1.686  -0.154  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.991   2.092  -0.942  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.049   1.494  -2.185  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.179   1.539  -0.129  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.996   2.171   1.251  0.00  0.00           C+0
HETATM   50  H   UNK     0     -10.989   2.652   1.499  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.971   1.698  -0.002  0.00  0.00           H+0
HETATM   52  H   UNK     0     -11.214   3.523  -0.109  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.907   3.728   0.930  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.025   3.131  -0.754  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.399  -0.620   1.139  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.680  -1.464  -1.500  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.495  -0.788  -0.223  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.621  -1.125   1.376  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.291  -2.443   0.405  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.751  -3.706   1.481  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.906  -1.824  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.891  -1.497  -2.473  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.201  -0.980  -2.473  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.486   0.272  -2.517  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.871  -0.233   1.019  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.217   0.203   1.875  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.142  -1.274   1.315  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.464  -1.332   1.603  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.382  -2.241   0.276  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.056   0.418   0.809  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.504   1.148   1.211  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.395   1.593  -0.339  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.141  -2.125  -1.480  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.416  -0.683  -3.273  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.710   0.756  -2.165  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.979   0.419  -2.568  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.615  -1.183  -3.289  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.779  -3.008  -0.557  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.393  -3.239  -1.642  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.912  -2.622  -2.352  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.287   0.592  -0.129  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.915  -1.947  -1.206  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.982  -1.282  -0.080  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.768   2.438   1.771  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.749   0.874   2.585  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.992   0.751   2.761  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.316  -1.342   2.876  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.178   1.734  -0.396  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.879  -0.198   1.270  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.460  -1.262  -0.089  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.678   0.014  -0.297  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.437   1.085  -2.418  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.721  -0.600  -1.975  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.542  -0.643  -2.587  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.459   1.354  -2.925  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.382   1.652  -1.102  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.750   2.220  -2.068  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.584  -2.622   0.972  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.038  -1.040   1.675  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.400  -1.978   1.156  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.610  -0.266   2.884  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.792  -0.338   2.574  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.750   0.893   1.735  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.875   1.944   0.900  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.907   2.193  -0.627  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.048   3.192  -0.997  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.189   1.109  -2.478  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.080   1.871  -0.639  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.007   2.419   1.624  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.546   1.487   1.973  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.478   3.157   1.162  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   55                                             
CONECT    7    6    8    9   56                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   60                                                       
CONECT   12    6   13   14   61                                             
CONECT   13   12   62   63   64                                             
CONECT   14   12   15   48   65                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   45   44                                             
CONECT   17   16   18   66   67                                             
CONECT   18   17   19   68   69                                             
CONECT   19   18   20   21   44                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   22   43   73                                             
CONECT   22   21   23   74   75                                             
CONECT   23   22   24   76   77                                             
CONECT   24   23   25   26   43                                             
CONECT   25   24   78   79   80                                             
CONECT   26   24   27   41   81                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   40   82                                             
CONECT   29   28   30   38   83                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   35                                             
CONECT   32   31   84                                                       
CONECT   33   31   34   85   86                                             
CONECT   34   33   87                                                       
CONECT   35   31   36   37   88                                             
CONECT   36   35   89   90   91                                             
CONECT   37   35   38   92   93                                             
CONECT   38   37   39   29   94                                             
CONECT   39   38   95   96   97                                             
CONECT   40   28   41   98   99                                             
CONECT   41   40   42   26  100                                             
CONECT   42   41  101  102  103                                             
CONECT   43   24   21                                                       
CONECT   44   19   16                                                       
CONECT   45   16   46  104  105                                             
CONECT   46   45   47   48  106                                             
CONECT   47   46  107                                                       
CONECT   48   46   49   14  108                                             
CONECT   49   48  109  110  111                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  230    0
END

RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
  -10.7251    2.6924    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2282    2.8673    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    1.5956    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.3233    1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956    0.7344   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4742   -0.4872    0.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4632   -1.5946   -0.4276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7671   -1.4506    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017   -2.9196   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850   -3.7488   -1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -3.2610    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2041   -0.6980   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.0431   -0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3942   -0.5071    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9284   -0.3058   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147   -0.5226   -2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.2130   -1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2925   -2.5958   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.3933   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9506   -0.1877   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6929   -0.2169    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0222    1.3900   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -1.5282    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -1.0784    0.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024   -0.1532    2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -1.3479   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.0957   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    1.6863   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    2.0918   -0.9424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0490    1.4942   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.5391   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9960    2.1714    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9888    2.6523    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3997   -1.9785    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.2655    2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3375    2.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.8932    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9067    2.1930   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-(9-Hydroxy-2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2-methyl-3-(propanoyloxy)pentanoate	Generator

Chemical Formula

C₃₇H₆₂O₁₂

Average Mass

698.8910 Da

Monoisotopic Mass

698.42413 Da

IUPAC Name

(2S,3R,4S)-4-[(2S,5S,7S,8S,9R)-9-hydroxy-2-[(2S,2'R,3'R,5R,5'R)-5'-[(2R,3S,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC(C(C)C1OC2(CCC(C)(O2)C2CCC(C)(O2)C2OC(CC2C)C2OC(O)(CO)C(C)CC2C)CC(O)C1C)C(C)C(O)=O

InChI Identifier

InChI=1S/C37H62O12/c1-10-28(40)45-30(24(7)33(41)42)23(6)31-22(5)25(39)17-36(47-31)14-13-34(8,49-36)27-11-12-35(9,46-27)32-20(3)16-26(44-32)29-19(2)15-21(4)37(43,18-38)48-29/h19-27,29-32,38-39,43H,10-18H2,1-9H3,(H,41,42)

InChI Key

ZNBNBTIDJSKEAM-UHFFFAOYSA-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
Streptomyces eurocidicus	NPAtlas	956058
Streptomyces S-822	Bacteria	KNApSAcK

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	3.01	ALOGPS
logP	4.79	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	77.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016744

HMDB ID

Not Available

DrugBank ID

DB11523

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91790

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitame F, Ishida N: The constitution of laidlomycin, a new antimycoplasmal antbiotic. J Antibiot (Tokyo). 1976 Jul;29(7):759-61. doi: 10.7164/antibiotics.29.759. [PubMed:956058 ]

Showing NP-Card for Laidlomycin (NP0023698)

MOL for NP0023698 (Laidlomycin)

3D MOL for NP0023698 (Laidlomycin)

3D SDF for NP0023698 (Laidlomycin)

3D-SDF for NP0023698 (Laidlomycin)

PDB for NP0023698 (Laidlomycin)

3D PDB for NP0023698 (Laidlomycin)

SMILES for NP0023698 (Laidlomycin)

INCHI for NP0023698 (Laidlomycin)

Structure for NP0023698 (Laidlomycin)

3D Structure for NP0023698 (Laidlomycin)