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Showing metabocard for (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate (HMDB0242664)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-06 23:28:57 UTC
Update Date2021-09-26 22:50:20 UTC
HMDB IDHMDB0242664
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate
DescriptionN-[1-(1-{18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl}-2-methylpropoxy)-3-hydroxy-4-methyl-1-oxopentan-2-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[1-(1-{18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl}-2-methylpropoxy)-3-hydroxy-4-methyl-1-oxopentan-2-yl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3r)-2-acetamido-3-hydroxy-4-methylpentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)


  Mrv1533004161506532D          

 68 69  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

HMDB0242664
     RDKit          3D
(2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate
137138  0  0  0  0  0  0  0  0999 V2000
    6.0648    4.6384   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    3.7404   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    3.8739    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    3.9918    1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.8890    0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6874    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    6.1379    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4330    1.0557   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9941    3.1954   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)


  Mrv1533004161506532D          

 68 69  0  0  0  0            999 V2000
    2.1730   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9480    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2980    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4730    0.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4730   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0243    1.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4280    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242664

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)C1N(C)C(=O)C(NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(C)OC1=O)C(OC(=O)C(NC(C)=O)C(O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)

> <INCHI_KEY>
QVYLWCAYZGFGNF-UHFFFAOYSA-N

> <FORMULA>
C46H69N7O15

> <MOLECULAR_WEIGHT>
960.092

> <EXACT_MASS>
959.48516455

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.31503878794646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[18-benzyl-21-acetamido-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl 2-acetamido-3-hydroxy-4-methylpentanoate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
-0.5007887960000029

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826788484291713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395821038095697

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7624967806578836

> <JCHEM_POLAR_SURFACE_AREA>
285.69

> <JCHEM_REFRACTIVITY>
241.05290000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[18-benzyl-21-acetamido-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl 2-acetamido-3-hydroxy-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

HMDB0242664
     RDKit          3D
(2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate
137138  0  0  0  0  0  0  0  0999 V2000
    6.0648    4.6384   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    3.7404   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    3.8739    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288    3.9918    1.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.8890    0.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    4.6874    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    6.1379    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    4.6484   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    5.0672   -2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    4.2229   -1.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519    4.6175   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    3.4336   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    4.3104   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.3592   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.0218   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.7132    0.6085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.8004    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    1.4189    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.3525    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.1875    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    0.9785   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -0.9350    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8506   -0.9867   -0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -2.0997   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487   -2.2100   -2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -3.0545   -1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251   -0.8797    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498    0.2344    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474   -2.1434    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097   -1.9897    3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4500   -2.5306    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    2.2548    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.6288    3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    2.7430    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.2855    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    0.0840    2.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.6797    1.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -2.5474    2.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -2.2911    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -2.7027   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -3.8098   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -3.2594   -1.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -2.7719   -3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.5864   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   -0.8870   -1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.6529    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -2.5360    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -3.8070    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.9149   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -3.7414   -0.5707 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -5.1006   -0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -5.9051   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -5.6176   -1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.7469   -1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.7818   -2.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -0.8246   -1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.4296   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.7397   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -0.1163    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    0.2824    1.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635   -0.4982    2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138   -1.6782    2.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -2.0834    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -1.2944    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742    1.4450   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.0557   -2.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    2.7650   -1.9952 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    3.1954   -3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    5.4264   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    4.5606   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    3.1603    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    4.3868    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    6.4298    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    6.7581    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    6.2407    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    3.9273   -3.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    4.6125   -3.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    5.6775   -3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772    2.8662   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    4.3502    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    3.9879   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    5.3340   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.9027    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.2715   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    1.9475   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.9071    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -0.2029   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732   -1.1786   -3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -2.7684   -3.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6675   -2.7460   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -0.7454    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2755    0.8416    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -3.0015    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5111   -2.9508    3.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8117   -1.2182    3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694   -1.7182    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3753   -2.8686    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    3.2403    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3635    1.9175    3.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.056  -2.406   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.826  -1.072   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.056   0.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516   0.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.826   1.595   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.286   1.595   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.879   0.969   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.516   2.929   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.976   2.929   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.286   4.263   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.826   4.263   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.596   5.596   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.826   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.136   5.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.906   4.263   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.906   6.930   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.136   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.446   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.216   5.596   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.216   8.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.446   9.597   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      11.756   8.264   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.526   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.756   5.596   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.066   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.836   8.264   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      14.836   5.596   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.376   5.596   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.066   4.263   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.836   2.929   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.526   4.263   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.671   3.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.351   1.726   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.495   0.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.175  -0.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.710  -1.287   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.566  -0.256   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.886   1.250   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.756   2.929   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.216   2.929   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.446   4.263   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.446   1.595   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.216   0.262   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.446  -1.072   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.216  -2.406   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.906  -1.072   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.906   1.595   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.136   2.929   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.136   0.262   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.596   0.262   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.757  -1.270   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.516   5.596   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.976   5.596   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.206   4.263   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.045   2.731   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.334   4.263   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -2.104   2.929   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -3.644   2.929   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.414   1.595   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.414   4.263   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.644   5.596   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.206   6.930   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.286   6.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.516   8.264   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.532   7.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
CONECT   52   10   53   66                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   52   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END
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3D PDB for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

COMPND    HMDB0242664
HETATM    1  C1  UNL     1       6.065   4.638  -1.313  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.102   3.740  -1.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.471   3.874   0.289  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.329   3.992   1.255  1.00  0.00           O  
HETATM    5  N1  UNL     1       3.126   3.889   0.628  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.032   4.687   0.161  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.325   6.138   0.591  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.763   4.648  -1.285  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.742   5.067  -2.000  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.602   4.223  -1.932  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.452   4.617  -3.349  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.487   3.434  -1.350  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.550   4.310  -0.771  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.006   2.359  -0.448  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.217   2.022  -0.772  1.00  0.00           O  
HETATM   16  N3  UNL     1      -0.589   1.713   0.608  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.714   0.800   0.715  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.024   1.419   0.910  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.005   0.353   0.985  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.965   0.188   0.006  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.973   0.979  -0.949  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.934  -0.935   0.156  1.00  0.00           C  
HETATM   23  N4  UNL     1      -6.851  -0.987  -0.954  1.00  0.00           N  
HETATM   24  C15 UNL     1      -6.820  -2.100  -1.827  1.00  0.00           C  
HETATM   25  C16 UNL     1      -7.749  -2.210  -2.999  1.00  0.00           C  
HETATM   26  O6  UNL     1      -6.011  -3.055  -1.667  1.00  0.00           O  
HETATM   27  C17 UNL     1      -6.625  -0.880   1.492  1.00  0.00           C  
HETATM   28  O7  UNL     1      -7.450   0.234   1.595  1.00  0.00           O  
HETATM   29  C18 UNL     1      -7.347  -2.143   1.865  1.00  0.00           C  
HETATM   30  C19 UNL     1      -8.010  -1.990   3.242  1.00  0.00           C  
HETATM   31  C20 UNL     1      -8.450  -2.531   0.921  1.00  0.00           C  
HETATM   32  C21 UNL     1      -3.329   2.255   2.095  1.00  0.00           C  
HETATM   33  C22 UNL     1      -3.272   1.629   3.438  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.782   2.743   1.903  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.268  -0.285   1.605  1.00  0.00           C  
HETATM   36  O8  UNL     1      -0.885   0.084   2.780  1.00  0.00           O  
HETATM   37  N5  UNL     1      -1.194  -1.680   1.349  1.00  0.00           N  
HETATM   38  C25 UNL     1      -1.734  -2.547   2.385  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.603  -2.291   0.199  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.573  -2.703  -0.857  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.522  -3.810  -0.312  1.00  0.00           C  
HETATM   42  O9  UNL     1      -0.928  -3.259  -1.971  1.00  0.00           O  
HETATM   43  C29 UNL     1      -1.344  -2.772  -3.176  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.602  -1.586  -0.307  1.00  0.00           C  
HETATM   45  O10 UNL     1       0.401  -0.887  -1.367  1.00  0.00           O  
HETATM   46  O11 UNL     1       1.811  -1.653   0.273  1.00  0.00           O  
HETATM   47  C31 UNL     1       2.820  -2.536   0.469  1.00  0.00           C  
HETATM   48  C32 UNL     1       2.469  -3.807   1.217  1.00  0.00           C  
HETATM   49  C33 UNL     1       3.517  -2.915  -0.816  1.00  0.00           C  
HETATM   50  N6  UNL     1       4.687  -3.741  -0.571  1.00  0.00           N  
HETATM   51  C34 UNL     1       4.778  -5.101  -0.962  1.00  0.00           C  
HETATM   52  C35 UNL     1       5.985  -5.905  -0.698  1.00  0.00           C  
HETATM   53  O12 UNL     1       3.803  -5.618  -1.545  1.00  0.00           O  
HETATM   54  C36 UNL     1       3.815  -1.747  -1.700  1.00  0.00           C  
HETATM   55  O13 UNL     1       3.136  -1.782  -2.801  1.00  0.00           O  
HETATM   56  O14 UNL     1       4.676  -0.825  -1.349  1.00  0.00           O  
HETATM   57  C37 UNL     1       4.861   0.430  -0.859  1.00  0.00           C  
HETATM   58  C38 UNL     1       6.288   0.740  -0.445  1.00  0.00           C  
HETATM   59  C39 UNL     1       6.817  -0.116   0.618  1.00  0.00           C  
HETATM   60  C40 UNL     1       6.666   0.282   1.936  1.00  0.00           C  
HETATM   61  C41 UNL     1       7.164  -0.498   2.965  1.00  0.00           C  
HETATM   62  C42 UNL     1       7.814  -1.678   2.720  1.00  0.00           C  
HETATM   63  C43 UNL     1       7.968  -2.083   1.407  1.00  0.00           C  
HETATM   64  C44 UNL     1       7.467  -1.294   0.385  1.00  0.00           C  
HETATM   65  C45 UNL     1       4.374   1.445  -1.832  1.00  0.00           C  
HETATM   66  O15 UNL     1       3.433   1.056  -2.623  1.00  0.00           O  
HETATM   67  N7  UNL     1       4.811   2.765  -1.995  1.00  0.00           N  
HETATM   68  C46 UNL     1       4.994   3.195  -3.403  1.00  0.00           C  
HETATM   69  H1  UNL     1       6.375   5.426  -0.628  1.00  0.00           H  
HETATM   70  H2  UNL     1       6.540   4.561  -2.278  1.00  0.00           H  
HETATM   71  H3  UNL     1       2.848   3.160   1.388  1.00  0.00           H  
HETATM   72  H4  UNL     1       1.137   4.387   0.757  1.00  0.00           H  
HETATM   73  H5  UNL     1       3.353   6.430   0.347  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.574   6.758   0.039  1.00  0.00           H  
HETATM   75  H7  UNL     1       2.078   6.241   1.677  1.00  0.00           H  
HETATM   76  H8  UNL     1      -0.197   3.927  -3.893  1.00  0.00           H  
HETATM   77  H9  UNL     1       1.455   4.612  -3.800  1.00  0.00           H  
HETATM   78  H10 UNL     1       0.078   5.677  -3.391  1.00  0.00           H  
HETATM   79  H11 UNL     1      -0.977   2.866  -2.198  1.00  0.00           H  
HETATM   80  H12 UNL     1      -1.558   4.350   0.333  1.00  0.00           H  
HETATM   81  H13 UNL     1      -2.567   3.988  -1.074  1.00  0.00           H  
HETATM   82  H14 UNL     1      -1.427   5.334  -1.221  1.00  0.00           H  
HETATM   83  H15 UNL     1      -0.136   1.903   1.566  1.00  0.00           H  
HETATM   84  H16 UNL     1      -1.824   0.271  -0.307  1.00  0.00           H  
HETATM   85  H17 UNL     1      -3.300   1.947  -0.050  1.00  0.00           H  
HETATM   86  H18 UNL     1      -5.356  -1.907   0.152  1.00  0.00           H  
HETATM   87  H19 UNL     1      -7.532  -0.203  -1.109  1.00  0.00           H  
HETATM   88  H20 UNL     1      -7.973  -1.179  -3.382  1.00  0.00           H  
HETATM   89  H21 UNL     1      -7.221  -2.768  -3.803  1.00  0.00           H  
HETATM   90  H22 UNL     1      -8.667  -2.746  -2.760  1.00  0.00           H  
HETATM   91  H23 UNL     1      -5.815  -0.745   2.261  1.00  0.00           H  
HETATM   92  H24 UNL     1      -7.275   0.842   0.851  1.00  0.00           H  
HETATM   93  H25 UNL     1      -6.646  -3.001   1.968  1.00  0.00           H  
HETATM   94  H26 UNL     1      -7.302  -1.708   4.027  1.00  0.00           H  
HETATM   95  H27 UNL     1      -8.511  -2.951   3.434  1.00  0.00           H  
HETATM   96  H28 UNL     1      -8.812  -1.218   3.149  1.00  0.00           H  
HETATM   97  H29 UNL     1      -8.769  -1.718   0.258  1.00  0.00           H  
HETATM   98  H30 UNL     1      -8.158  -3.446   0.335  1.00  0.00           H  
HETATM   99  H31 UNL     1      -9.375  -2.869   1.474  1.00  0.00           H  
HETATM  100  H32 UNL     1      -2.760   3.240   2.073  1.00  0.00           H  
HETATM  101  H33 UNL     1      -3.406   0.529   3.427  1.00  0.00           H  
HETATM  102  H34 UNL     1      -2.364   1.917   3.988  1.00  0.00           H  
HETATM  103  H35 UNL     1      -4.143   1.985   4.095  1.00  0.00           H  
HETATM  104  H36 UNL     1      -5.487   2.000   2.323  1.00  0.00           H  
HETATM  105  H37 UNL     1      -4.910   3.655   2.555  1.00  0.00           H  
HETATM  106  H38 UNL     1      -4.973   3.044   0.875  1.00  0.00           H  
HETATM  107  H39 UNL     1      -1.137  -3.472   2.542  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.691  -2.039   3.390  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.787  -2.804   2.188  1.00  0.00           H  
HETATM  110  H42 UNL     1      -0.166  -3.273   0.591  1.00  0.00           H  
HETATM  111  H43 UNL     1      -2.226  -1.899  -1.201  1.00  0.00           H  
HETATM  112  H44 UNL     1      -1.999  -4.296   0.524  1.00  0.00           H  
HETATM  113  H45 UNL     1      -2.691  -4.553  -1.122  1.00  0.00           H  
HETATM  114  H46 UNL     1      -3.447  -3.337  -0.003  1.00  0.00           H  
HETATM  115  H47 UNL     1      -1.215  -1.691  -3.290  1.00  0.00           H  
HETATM  116  H48 UNL     1      -2.389  -3.101  -3.369  1.00  0.00           H  
HETATM  117  H49 UNL     1      -0.687  -3.221  -3.981  1.00  0.00           H  
HETATM  118  H50 UNL     1       3.612  -2.032   1.100  1.00  0.00           H  
HETATM  119  H51 UNL     1       1.886  -4.442   0.517  1.00  0.00           H  
HETATM  120  H52 UNL     1       1.823  -3.632   2.098  1.00  0.00           H  
HETATM  121  H53 UNL     1       3.373  -4.408   1.449  1.00  0.00           H  
HETATM  122  H54 UNL     1       2.792  -3.637  -1.319  1.00  0.00           H  
HETATM  123  H55 UNL     1       5.506  -3.333  -0.078  1.00  0.00           H  
HETATM  124  H56 UNL     1       5.758  -6.987  -0.534  1.00  0.00           H  
HETATM  125  H57 UNL     1       6.500  -5.487   0.190  1.00  0.00           H  
HETATM  126  H58 UNL     1       6.696  -5.890  -1.562  1.00  0.00           H  
HETATM  127  H59 UNL     1       4.254   0.518   0.095  1.00  0.00           H  
HETATM  128  H60 UNL     1       6.892   0.632  -1.397  1.00  0.00           H  
HETATM  129  H61 UNL     1       6.429   1.816  -0.189  1.00  0.00           H  
HETATM  130  H62 UNL     1       6.168   1.200   2.200  1.00  0.00           H  
HETATM  131  H63 UNL     1       7.030  -0.163   4.004  1.00  0.00           H  
HETATM  132  H64 UNL     1       8.216  -2.313   3.517  1.00  0.00           H  
HETATM  133  H65 UNL     1       8.476  -3.012   1.201  1.00  0.00           H  
HETATM  134  H66 UNL     1       7.598  -1.629  -0.637  1.00  0.00           H  
HETATM  135  H67 UNL     1       5.945   2.852  -3.809  1.00  0.00           H  
HETATM  136  H68 UNL     1       4.151   2.753  -3.991  1.00  0.00           H  
HETATM  137  H69 UNL     1       4.938   4.288  -3.519  1.00  0.00           H  
CONECT    1    2    2   69   70
CONECT    2    3   67
CONECT    3    4    4    5
CONECT    5    6   71
CONECT    6    7    8   72
CONECT    7   73   74   75
CONECT    8    9    9   10
CONECT   10   11   12
CONECT   11   76   77   78
CONECT   12   13   14   79
CONECT   13   80   81   82
CONECT   14   15   15   16
CONECT   16   17   83
CONECT   17   18   35   84
CONECT   18   19   32   85
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   27   86
CONECT   23   24   87
CONECT   24   25   26   26
CONECT   25   88   89   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   31   93
CONECT   30   94   95   96
CONECT   31   97   98   99
CONECT   32   33   34  100
CONECT   33  101  102  103
CONECT   34  104  105  106
CONECT   35   36   36   37
CONECT   37   38   39
CONECT   38  107  108  109
CONECT   39   40   44  110
CONECT   40   41   42  111
CONECT   41  112  113  114
CONECT   42   43
CONECT   43  115  116  117
CONECT   44   45   45   46
CONECT   46   47
CONECT   47   48   49  118
CONECT   48  119  120  121
CONECT   49   50   54  122
CONECT   50   51  123
CONECT   51   52   53   53
CONECT   52  124  125  126
CONECT   54   55   55   56
CONECT   56   57
CONECT   57   58   65  127
CONECT   58   59  128  129
CONECT   59   60   60   64
CONECT   60   61  130
CONECT   61   62   62  131
CONECT   62   63  132
CONECT   63   64   64  133
CONECT   64  134
CONECT   65   66   66   67
CONECT   67   68
CONECT   68  135  136  137
END
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SMILES for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

COC(C)C1N(C)C(=O)C(NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(C)OC1=O)C(OC(=O)C(NC(C)=O)C(O)C(C)C)C(C)C
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INCHI for HMDB0242664 ((2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate)

InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-[1-(1-{18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,11,17,20-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl}-2-methylpropoxy)-3-hydroxy-4-methyl-1-oxopentan-2-yl]ethanimidateGenerator
Chemical FormulaC46H69N7O15
Average Molecular Weight960.092
Monoisotopic Molecular Weight959.48516455
IUPAC Name1-[18-benzyl-21-acetamido-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl 2-acetamido-3-hydroxy-4-methylpentanoate
Traditional Name1-[18-benzyl-21-acetamido-3-(1-methoxyethyl)-4,9,10,12,16,22-hexamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl 2-acetamido-3-hydroxy-4-methylpentanoate
CAS Registry NumberNot Available
SMILES
COC(C)C1N(C)C(=O)C(NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(C)OC1=O)C(OC(=O)C(NC(C)=O)C(O)C(C)C)C(C)C
InChI Identifier
InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)
InChI KeyQVYLWCAYZGFGNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Leucine or derivatives
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Acetamide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organic oxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.29ALOGPS
logP-0.5ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.4ChemAxon
pKa (Strongest Basic)-0.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area285.69 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity241.05 m³·mol⁻¹ChemAxon
Polarizability99.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+298.91430932474
DeepCCS[M-H]-297.16930932474
DeepCCS[M-2H]-331.20230932474
DeepCCS[M+Na]+305.22130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.1.94 minutes32390414
Predicted by Siyang on May 30, 202218.4006 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.22 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3841.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid129.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid135.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid136.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid540.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid808.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)354.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1475.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid775.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2388.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid479.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate143.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA248.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 10V, Positive-QTOFsplash10-03di-0000000009-b9feb6e34169c2f9a1c62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 20V, Positive-QTOFsplash10-00dl-5900000112-ae243191d2717fa0473a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 40V, Positive-QTOFsplash10-052f-9400000400-9f97b558454eea26ca292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 10V, Negative-QTOFsplash10-0a4u-0900000205-98cc65e94a31545945622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 20V, Negative-QTOFsplash10-0a4i-9500003434-2636c00a32d6a7804f122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate 40V, Negative-QTOFsplash10-0006-9100001101-8b0a6076cc0b4cfb98642021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8095095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9919455
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]