NP-MRD: Showing NP-Card for Alphostatin (NP0012975)

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Record Information

Version

2.0

Created at

2021-01-05 22:29:28 UTC

Updated at

2021-07-15 17:13:14 UTC

NP-MRD ID

NP0012975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alphostatin

Provided By

NPAtlas

Description

Alphostatin is found in Bacillus and Bacillus megaterium BMG59-R2. Alphostatin was first documented in 1989 (PMID: 2496067). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(phosphonooxy)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}pentanedioic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122013D          

 90 89  0  0  0  0            999 V2000
   -9.7133    0.4794   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2833    0.8910    0.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8687    1.4304    0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7264    2.6266   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    0.3155    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0571   -0.8146    1.0234 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5596    0.7400    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    1.7561   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.0458    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.4955    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2053   -0.4951    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.6412   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.1383   -0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.0031   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3851   -0.7738   -2.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7836    0.5190   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.6316   -4.1222 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.0432    1.6115   -4.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1403   -4.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.8952   -4.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.9588    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.2747    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -1.6763   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.6278    0.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4489   -2.9606    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7237   -3.0959    1.1407 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6738   -2.8664    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -2.9093    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -2.6275    3.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -0.5821   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.2901   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -0.0072    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    0.9686   -0.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7046    1.0993   -1.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2095   -0.1966   -2.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2509   -0.2030   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -1.2449   -4.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    0.8495   -4.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    2.2670    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    2.5062    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.2705    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    1.1362    1.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4848    2.3262    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    0.2521    3.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6387   -0.4644    3.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8635   -0.6235   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852    0.9871   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0200    0.8569   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -0.0159    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762    1.6507    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254    1.6905    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6780    3.2325   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873    0.0173   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -0.5298    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -1.5854    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -0.8229    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.3455   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.8595    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -2.0479   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.9269   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -1.5021   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.8045   -5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.4980   -4.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.2545   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.2586    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -3.7869    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -3.1796   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -4.1288    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.4306    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434   -2.0551    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683   -3.7580    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.3038    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    0.5350    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    1.8970   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    1.4416   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -0.2525   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -1.0944   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.5312   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    4.0427    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.5531    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    2.1875    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.5872    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    3.2069    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.4998    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.9062    3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.5483    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    0.0707    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.5292    4.7083 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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M  END

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
   -9.7133    0.4794   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2833    0.8910    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    1.4304    0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7264    2.6266   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    0.3155    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0571   -0.8146    1.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    0.7400    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    1.7561   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.0458    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.4955    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2053   -0.4951    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7930   -0.8952   -4.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.9588    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.2747    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -1.6763   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.6278    0.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4489   -2.9606    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -3.0959    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.8664    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -2.9093    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4738   -1.5854    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8685    0.8045   -5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.4980   -4.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.2545   -1.2171 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
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  7  8  2  0
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 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  2  0
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 17 20  1  0
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 21 22  2  0
 21 23  1  0
 23 24  1  0
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 44 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
M  END


  Mrv1652307012122013D          

 90 89  0  0  0  0            999 V2000
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  6 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  6  0  0  0
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 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[P](=O)(O[H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H45N6O13P/c1-5-12(3)19(27)23(37)31-20(13(4)6-2)24(38)30-16(11-44-45(41,42)43)22(36)28-14(7-9-17(26)32)21(35)29-15(25(39)40)8-10-18(33)34/h12-16,19-20H,5-11,27H2,1-4H3,(H2,26,32)(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,33,34)(H,39,40)(H2,41,42,43)/t12-,13-,14-,15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
MUMGYSCBSNMHKQ-NKURYSMOSA-N

> <FORMULA>
C25H45N6O13P

> <MOLECULAR_WEIGHT>
668.638

> <EXACT_MASS>
668.278222531

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.38417866015354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-(phosphonooxy)propanamido]-4-carbamoylbutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-3.878020225046696

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.085988838426565

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3556882376799164

> <JCHEM_PKA_STRONGEST_BASIC>
8.212230757342788

> <JCHEM_POLAR_SURFACE_AREA>
326.87

> <JCHEM_REFRACTIVITY>
152.6997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-(phosphonooxy)propanamido]-4-carbamoylbutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 89  0  0  0  0  0  0  0  0999 V2000
   -9.7133    0.4794   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2833    0.8910    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    1.4304    0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7264    2.6266   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553    0.3155    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0571   -0.8146    1.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596    0.7400    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    1.7561   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    0.0458    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    0.4955    0.6223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2053   -0.4951    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -1.6412   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -0.1383   -0.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -1.0031   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3851   -0.7738   -2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    0.5190   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.6316   -4.1222 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.0432    1.6115   -4.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.1403   -4.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.8952   -4.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -0.9588    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.2747    1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -1.6763   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.6278    0.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4489   -2.9606    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237   -3.0959    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738   -2.8664    2.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -2.9093    3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -2.6275    3.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -0.5821   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.2901   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -0.0072    0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491    0.9686   -0.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7046    1.0993   -1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2095   -0.1966   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -0.2030   -3.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600   -1.2449   -4.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749    0.8495   -4.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    2.2670    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    2.5062    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.2705    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    1.1362    1.8887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4848    2.3262    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    0.2521    3.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.4644    3.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8635   -0.6235   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852    0.9871   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0200    0.8569   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -0.0159    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9762    1.6507    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254    1.6905    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4152    2.3079   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812    3.3092    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6780    3.2325   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873    0.0173   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -0.5298    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738   -1.5854    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -0.8229    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.3455   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.8595    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -2.0479   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -0.9269   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -1.5021   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    0.8045   -5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -1.4980   -4.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.2545   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -1.2586    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -3.7869    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927   -3.1796   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -4.1288    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -2.4306    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434   -2.0551    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683   -3.7580    3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543   -0.3038    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    0.5350    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    1.8970   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    1.4416   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -0.2525   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -1.0944   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.5312   -4.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    4.0427    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    1.5531    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    2.1875    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    2.5872    3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    3.2069    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.4998    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.9062    3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.5483    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884    0.0707    3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -0.5292    4.7083 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  2  0
 39 41  1  0
 10 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  6
  6 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  6
 13 60  1  0
 14 61  1  6
 15 62  1  0
 15 63  1  0
 19 64  1  0
 20 65  1  0
 23 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 41 81  1  0
 42 82  1  6
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  1  0
 45 88  1  0
 45 89  1  0
 45 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.713   0.479  -0.778  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.283   0.891   0.622  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.869   1.430   0.608  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.726   2.627  -0.276  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.955   0.316   0.123  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.057  -0.815   1.023  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.560   0.740   0.049  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.261   1.756  -0.619  0.00  0.00           O+0
HETATM    9  N   UNK     0      -4.516   0.046   0.708  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.134   0.496   0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.205  -0.495   0.072  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.605  -1.641  -0.189  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.867  -0.138  -0.157  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.146  -1.003  -0.682  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.385  -0.774  -2.172  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.784   0.519  -2.441  0.00  0.00           O+0
HETATM   17  P   UNK     0       1.011   0.632  -4.122  0.00  0.00           P+0
HETATM   18  O   UNK     0       0.043   1.611  -4.739  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.611   1.140  -4.366  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.793  -0.895  -4.860  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.399  -0.959   0.080  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.463  -0.275   1.119  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.530  -1.676  -0.352  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.788  -1.628   0.415  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.449  -2.961   0.402  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.724  -3.096   1.141  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.674  -2.866   2.586  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.852  -2.909   3.373  0.00  0.00           N+0
HETATM   29  O   UNK     0       4.587  -2.628   3.154  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.671  -0.582  -0.239  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.370  -0.290  -1.432  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.726  -0.007   0.469  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.649   0.969  -0.012  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.705   1.099  -1.531  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.210  -0.197  -2.101  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.251  -0.203  -3.574  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.660  -1.245  -4.194  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.875   0.850  -4.390  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.590   2.267   0.661  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.751   2.506   1.598  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.464   3.271   0.282  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.634   1.136   1.889  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.485   2.326   2.199  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.447   0.252   3.058  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.639  -0.464   3.577  0.00  0.00           C+0
HETATM   46  H   UNK     0      -9.864  -0.624  -0.853  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.685   0.987  -0.978  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.020   0.857  -1.560  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.284  -0.016   1.244  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.976   1.651   1.054  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.625   1.690   1.657  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.415   2.308  -1.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.981   3.309   0.191  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.678   3.232  -0.338  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.287   0.017  -0.902  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.629  -0.530   1.931  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.474  -1.585   0.637  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.685  -0.823   1.273  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.147   1.345  -0.132  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.531   0.860   0.065  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.274  -2.048  -0.595  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.602  -0.927  -2.688  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.083  -1.502  -2.590  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.869   0.805  -5.274  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.556  -1.498  -4.674  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.498  -2.255  -1.217  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.599  -1.259   1.409  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.771  -3.787   0.719  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.693  -3.180  -0.688  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.116  -4.129   0.938  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.473  -2.431   0.618  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.443  -2.055   3.453  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.168  -3.758   3.884  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.854  -0.304   1.479  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.704   0.535   0.184  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.466   1.897  -1.724  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.779   1.442  -1.985  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.332  -0.253  -1.805  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.783  -1.094  -1.671  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.241   1.531  -4.009  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.624   4.043   0.903  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.616   1.553   1.624  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.558   2.188   2.003  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.290   2.587   3.272  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.144   3.207   1.596  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.640  -0.500   2.907  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.045   0.906   3.893  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.691  -1.548   3.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.588   0.071   3.443  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.527  -0.529   4.708  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4    5   51                                             
CONECT    4    3   52   53   54                                             
CONECT    5    3    6    7   55                                             
CONECT    6    5   56   57                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   58                                                  
CONECT   10    9   11   42   59                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   60                                                  
CONECT   14   13   15   21   61                                             
CONECT   15   14   16   62   63                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17   64                                                       
CONECT   20   17   65                                                       
CONECT   21   14   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   66                                                  
CONECT   24   23   25   30   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   72   73                                                  
CONECT   29   27                                                            
CONECT   30   24   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   74                                                  
CONECT   33   32   34   39   75                                             
CONECT   34   33   35   76   77                                             
CONECT   35   34   36   78   79                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   80                                                       
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   81                                                       
CONECT   42   10   43   44   82                                             
CONECT   43   42   83   84   85                                             
CONECT   44   42   45   86   87                                             
CONECT   45   44   88   89   90                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  178    0
END

RDKit          3D

90 89  0  0  0  0  0  0  0  0999 V2000
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 45 89  1  0
 45 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(phosphonooxy)propylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}pentanedioate	Generator

Chemical Formula

C₂₅H₄₅N₆O₁₃P

Average Mass

668.6380 Da

Monoisotopic Mass

668.27822 Da

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-(phosphonooxy)propanamido]-4-carbamoylbutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-methylpentanamido]-3-(phosphonooxy)propanamido]-4-carbamoylbutanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](COP(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H45N6O13P/c1-5-12(3)19(27)23(37)31-20(13(4)6-2)24(38)30-16(11-44-45(41,42)43)22(36)28-14(7-9-17(26)32)21(35)29-15(25(39)40)8-10-18(33)34/h12-16,19-20H,5-11,27H2,1-4H3,(H2,26,32)(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,33,34)(H,39,40)(H2,41,42,43)/t12-,13-,14-,15-,16-,19-,20-/m0/s1

InChI Key

MUMGYSCBSNMHKQ-NKURYSMOSA-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	2496067
Bacillus megaterium BMG59-R2	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	-1.7	ALOGPS
logP	-3.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	326.87 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	152.7 m³·mol⁻¹	ChemAxon
Polarizability	65.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020740

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62916448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102274072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoyagi T, Morishima H, Kojiri K, Yamamoto T, Kojima F, Nagaoka K, Hamada M, Takeuchi T, Umezawa H: Alphostatin, an inhibitor of alkaline phosphatase of bovine liver produced by Bacillus megaterium. J Antibiot (Tokyo). 1989 Mar;42(3):486-8. doi: 10.7164/antibiotics.42.486. [PubMed:2496067 ]

Showing NP-Card for Alphostatin (NP0012975)

MOL for NP0012975 (Alphostatin)

3D MOL for NP0012975 (Alphostatin)

3D SDF for NP0012975 (Alphostatin)

3D-SDF for NP0012975 (Alphostatin)

PDB for NP0012975 (Alphostatin)

3D PDB for NP0012975 (Alphostatin)

SMILES for NP0012975 (Alphostatin)

INCHI for NP0012975 (Alphostatin)

Structure for NP0012975 (Alphostatin)

3D Structure for NP0012975 (Alphostatin)