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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:46:46 UTC

Update Date

2021-09-26 22:58:45 UTC

HMDB ID

HMDB0248452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ansamitocin P-3

Description

Ansamitocin P-3, also known as ansamitocins, belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review a significant number of articles have been published on Ansamitocin P-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ansamitocin p-3 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ansamitocin P-3 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004231518052D          

 44 47  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  3 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
M  END

HMDB0248452
     RDKit          3D
Ansamitocin P-3
 87 90  0  0  0  0  0  0  0  0999 V2000
   -1.8455    6.4501    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    5.8951    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    4.6756    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4899    2.1596   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    2.8910    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    4.1362    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    5.1307    1.0502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    2.6203   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.7085   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004231518052D          

 44 47  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248452

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)

> <INCHI_KEY>
OPQNCARIZFLNLF-UHFFFAOYSA-N

> <FORMULA>
C32H43ClN2O9

> <MOLECULAR_WEIGHT>
635.15

> <EXACT_MASS>
634.2657087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.26761146975926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
4.582630966333331

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.717030343604327

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.39237696835929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5370574461895496

> <JCHEM_POLAR_SURFACE_AREA>
136.16

> <JCHEM_REFRACTIVITY>
163.16070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248452
     RDKit          3D
Ansamitocin P-3
 87 90  0  0  0  0  0  0  0  0999 V2000
   -1.8455    6.4501    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    5.8951    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    4.6756    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.9293    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    2.6865    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    2.1596   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    2.8910    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    4.1362    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    5.1307    1.0502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    2.6203   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.7085   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.3651   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    1.2705   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    0.1199    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.8874    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.5184    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.4917    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -0.8611    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -2.1688   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   -1.6191   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.8873   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.9306    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.0305    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -3.2641    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -2.5054    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.9169    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -4.1788    2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.1151    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.9480    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -2.1110   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.9375    0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -3.4818   -0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -4.4170   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -5.3408   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -4.2617    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -1.0870   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -1.7972   -2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -1.4358   -3.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.3056   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    0.7740   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    1.8931   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.4872   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    3.5830   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    2.1525    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    6.4941    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    5.8125    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6627    4.3646    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3311    4.4941   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.9132   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.3925   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.4194    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -0.3672    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -3.2763   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.6745   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -2.3504   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.4425   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -1.5742   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108   -2.7630    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   -1.0528    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.6387    3.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -1.3622    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -3.0461    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.1579   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -2.0492    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -4.8889    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -3.8896    3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -4.6739    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -3.2438    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.9980    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -1.9566   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -2.7927    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -3.7390   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.4096   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -2.0178   -4.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.3615   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2637   -0.6392    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.8564   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    2.2379   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    4.4894   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    3.8048   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    3.3684   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.7282    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.1436    0.5365 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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  7 10  1  0
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 12 13  2  0
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 15 22  1  0
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  8  3  1  0
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 35 28  1  0
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  1 45  1  0
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 44 86  1  0
 44 87  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      18.672   1.540   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.354  -0.741   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.583  -0.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.365   0.038   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.107  -2.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.567  -2.370   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.662  -3.616   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.130  -3.455   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.504  -2.048   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.225  -4.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.851  -6.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.693  -4.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.091  -0.905   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.508  -2.331   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.725  -1.617   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.792  -0.078   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.973   2.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   10                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   31   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38    3   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0248452
HETATM    1  C1  UNL     1      -1.845   6.450   2.308  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.646   5.895   1.847  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.587   4.676   1.179  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.711   3.929   0.934  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.680   2.686   0.259  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.490   2.160  -0.193  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.657   2.891   0.043  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.580   4.136   0.725  1.00  0.00           C  
HETATM    9 CL1  UNL     1       2.003   5.131   1.050  1.00  0.00          CL  
HETATM   10  N1  UNL     1       2.026   2.620  -0.297  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.892   3.709  -0.850  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.741   1.365  -0.161  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.978   1.270  -0.350  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.020   0.120   0.214  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.911  -0.887   0.906  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.811  -1.518   0.014  1.00  0.00           O  
HETATM   17  C12 UNL     1       5.191  -1.492   0.136  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.669  -0.861   1.111  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.094  -2.169  -0.827  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.910  -1.619  -2.231  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.518  -1.887  -0.421  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.074  -1.931   1.636  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.185  -2.031   3.139  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.147  -3.264   0.982  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.005  -2.505   0.918  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.170  -2.917   1.764  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.094  -4.179   2.548  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.422  -3.115   0.972  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.777  -1.948   0.077  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.254  -2.111  -0.252  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.925  -1.937   0.978  1.00  0.00           O  
HETATM   32  N2  UNL     1      -3.508  -3.482  -0.704  1.00  0.00           N  
HETATM   33  C24 UNL     1      -2.428  -4.417  -0.756  1.00  0.00           C  
HETATM   34  O7  UNL     1      -2.464  -5.341  -1.607  1.00  0.00           O  
HETATM   35  O8  UNL     1      -1.381  -4.262   0.142  1.00  0.00           O  
HETATM   36  C25 UNL     1      -3.742  -1.087  -1.227  1.00  0.00           C  
HETATM   37  O9  UNL     1      -4.239  -1.797  -2.343  1.00  0.00           O  
HETATM   38  C26 UNL     1      -3.549  -1.436  -3.496  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.851  -0.306  -0.631  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.393   0.774  -1.166  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.651   1.893  -1.732  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.621   2.487  -1.157  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.970   3.583  -1.959  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.079   2.152   0.185  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.574   6.494   1.446  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.353   5.812   3.066  1.00  0.00           H  
HETATM   47  H3  UNL     1      -1.665   7.475   2.639  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.663   4.365   1.294  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.476   1.164  -0.757  1.00  0.00           H  
HETATM   50  H6  UNL     1       3.390   3.229  -1.767  1.00  0.00           H  
HETATM   51  H7  UNL     1       2.331   4.494  -1.328  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.755   3.913  -0.237  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.603  -0.393  -0.679  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.235   0.419   0.934  1.00  0.00           H  
HETATM   55  H11 UNL     1       3.489  -0.367   1.695  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.964  -3.276  -0.809  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.491  -0.675  -2.278  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.358  -2.350  -2.935  1.00  0.00           H  
HETATM   59  H15 UNL     1       4.859  -1.442  -2.483  1.00  0.00           H  
HETATM   60  H16 UNL     1       8.144  -1.574  -1.282  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.011  -2.763   0.051  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.588  -1.053   0.321  1.00  0.00           H  
HETATM   63  H19 UNL     1       1.299  -1.639   3.670  1.00  0.00           H  
HETATM   64  H20 UNL     1       3.045  -1.362   3.431  1.00  0.00           H  
HETATM   65  H21 UNL     1       2.471  -3.046   3.486  1.00  0.00           H  
HETATM   66  H22 UNL     1       0.753  -2.158  -0.116  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.370  -2.049   2.457  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.751  -4.889   2.485  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.218  -3.890   3.618  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.009  -4.674   2.227  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.262  -3.244   1.685  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.610  -0.998   0.588  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.204  -1.957  -0.866  1.00  0.00           H  
HETATM   74  H30 UNL     1      -4.229  -2.793   1.355  1.00  0.00           H  
HETATM   75  H31 UNL     1      -4.481  -3.739  -0.979  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.919  -0.410  -1.546  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.975  -2.018  -4.337  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.736  -0.361  -3.758  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.476  -1.666  -3.445  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.264  -0.639   0.327  1.00  0.00           H  
HETATM   81  H37 UNL     1      -6.500   0.856  -1.199  1.00  0.00           H  
HETATM   82  H38 UNL     1      -5.016   2.238  -2.721  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.587   4.489  -1.780  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.957   3.805  -1.582  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.009   3.368  -3.033  1.00  0.00           H  
HETATM   86  H42 UNL     1      -3.784   2.728   0.893  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.275   1.144   0.536  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   48
CONECT    5    6    6   44
CONECT    6    7   49
CONECT    7    8    8   10
CONECT    8    9
CONECT   10   11   12
CONECT   11   50   51   52
CONECT   12   13   13   14
CONECT   14   15   53   54
CONECT   15   16   22   55
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21   56
CONECT   20   57   58   59
CONECT   21   60   61   62
CONECT   22   23   24   25
CONECT   23   63   64   65
CONECT   24   25
CONECT   25   26   66
CONECT   26   27   28   67
CONECT   27   68   69   70
CONECT   28   29   35   71
CONECT   29   30   72   73
CONECT   30   31   32   36
CONECT   31   74
CONECT   32   33   75
CONECT   33   34   34   35
CONECT   36   37   39   76
CONECT   37   38
CONECT   38   77   78   79
CONECT   39   40   40   80
CONECT   40   41   81
CONECT   41   42   42   82
CONECT   42   43   44
CONECT   43   83   84   85
CONECT   44   86   87
END

HMDB0248452
     RDKit          3D
Ansamitocin P-3
 87 90  0  0  0  0  0  0  0  0999 V2000
   -1.8455    6.4501    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    5.8951    1.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    4.6756    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    3.9293    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6800    2.6865    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    2.1596   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    2.8910    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    4.1362    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    5.1307    1.0502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    2.6203   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    3.7085   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.3651   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    1.2705   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    0.1199    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.8874    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -1.5184    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.4917    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6694   -0.8611    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -2.1688   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   -1.6191   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.8873   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.9306    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.0305    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -3.2641    0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -2.5054    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.9169    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -4.1788    2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.1151    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.9480    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -2.1110   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -1.9375    0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -3.4818   -0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -4.4170   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -5.3408   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -4.2617    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -1.0870   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -1.7972   -2.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -1.4358   -3.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.3056   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    0.7740   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509    1.8931   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    2.4872   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    3.5830   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    2.1525    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    6.4941    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    5.8125    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    7.4749    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    4.3646    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    1.1642   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    3.2291   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.4941   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.9132   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7508   -4.8889    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -3.8896    3.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -4.6739    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -3.2438    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101   -0.9980    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -1.9566   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -2.7927    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4809   -3.7390   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.4096   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -2.0178   -4.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.3615   -3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.6661   -3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -0.6392    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    0.8564   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    2.2379   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    4.4894   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    3.8048   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7843    2.7282    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.1436    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ansamitomicin p-3	MeSH
Ansamitocin p 3'	MeSH
Ansamitocins	MeSH
Ansamitocin p 4	MeSH

Chemical Formula

C₃₂H₄₃ClN₂O₉

Average Molecular Weight

635.15

Monoisotopic Molecular Weight

634.2657087

IUPAC Name

11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

Traditional Name

11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

InChI Identifier

InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)

InChI Key

OPQNCARIZFLNLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Anisole
Alkyl aryl ether
1,3-oxazinane
Aryl chloride
Aryl halide
Oxazinane
Benzenoid
Tertiary carboxylic acid amide
Carbamic acid ester
Carboxamide group
Carboxylic acid ester
Lactam
Carbonic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Alkanolamine
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	4.58	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.16 m³·mol⁻¹	ChemAxon
Polarizability	66.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.228	30932474
DeepCCS	[M-H]-	235.059	30932474
DeepCCS	[M-2H]-	268.299	30932474
DeepCCS	[M+Na]+	242.968	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ansamitocin P-3	COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2	6004.1	Standard polar	33892256
Ansamitocin P-3	COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2	4087.5	Standard non polar	33892256
Ansamitocin P-3	COC1C=CC=C(C)CC2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2	4315.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ansamitocin P-3,2TMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C)C(=O)O1	4295.8	Semi standard non polar	33892256
Ansamitocin P-3,2TMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C)C(=O)O1	3841.8	Standard non polar	33892256
Ansamitocin P-3,2TMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C)C(=O)O1	5404.7	Standard polar	33892256
Ansamitocin P-3,2TBDMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C(C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C(C)(C)C)C(=O)O1	4697.6	Semi standard non polar	33892256
Ansamitocin P-3,2TBDMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C(C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C(C)(C)C)C(=O)O1	4177.2	Standard non polar	33892256
Ansamitocin P-3,2TBDMS,isomer #1	COC1=CC2=CC(=C1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O[Si](C)(C)C(C)(C)C)(C(OC)C=CC=C(C)C2)N([Si](C)(C)C(C)(C)C)C(=O)O1	5469.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ansamitocin P-3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ansamitocin P-3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ansamitocin P-3 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ansamitocin P-3 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 10V, Positive-QTOF	splash10-000i-0000009000-008b27342a4ab0561020	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 20V, Positive-QTOF	splash10-014s-0000093000-4604961d6676e2287acc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 40V, Positive-QTOF	splash10-001j-0000092000-2a1c4be3587b3fdf9fd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 10V, Negative-QTOF	splash10-001r-7000039000-39c3244eecc127f6b3a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 20V, Negative-QTOF	splash10-0079-9000000000-3fd8621e2dbb223e17b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ansamitocin P-3 40V, Negative-QTOF	splash10-0019-9000071000-4309fcb4c6350655f1b1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

90314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99957

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ansamitocin P-3 (HMDB0248452)

MOL for HMDB0248452 (Ansamitocin P-3)

3D MOL for HMDB0248452 (Ansamitocin P-3)

3D SDF for HMDB0248452 (Ansamitocin P-3)

3D-SDF for HMDB0248452 (Ansamitocin P-3)

PDB for HMDB0248452 (Ansamitocin P-3)

3D PDB for HMDB0248452 (Ansamitocin P-3)

SMILES for HMDB0248452 (Ansamitocin P-3)

INCHI for HMDB0248452 (Ansamitocin P-3)

Structure for HMDB0248452 (Ansamitocin P-3)

3D Structure for HMDB0248452 (Ansamitocin P-3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra