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Showing metabocard for 8-Alanine-angiotensin II (HMDB0248427)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:44:04 UTC
Update Date2022-11-23 21:42:15 UTC
HMDB IDHMDB0248427
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Alanine-angiotensin II
Description8-Alanine-angiotensin II belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a small amount of articles have been published on 8-Alanine-angiotensin II. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-alanine-angiotensin ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Alanine-angiotensin II 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 HMDB0248427 (8-Alanine-angiotensin II)


  Mrv1652309112103442D          

 69 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0248427 (8-Alanine-angiotensin II)

HMDB0248427
     RDKit          3D
Angiotensin II, ala(8)-
136138  0  0  0  0  0  0  0  0999 V2000
    3.4495   -3.3792   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -2.3851   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -1.5857   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.5659   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.8450   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.0829    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.7151    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.9553    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.0281    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5513    0.3950    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5992    2.0548    4.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    1.1552    5.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    1.4872    5.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5378   -0.0507   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7249   -0.5997   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0288   -0.3031    2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086    0.5683    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    0.5431    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   -0.5586    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022   -0.9262   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -1.3413   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784   -0.8374   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -1.2307   -3.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260   -0.0613   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -2.2205   -3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8505   -2.5445   -3.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0749   -2.7916   -5.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5547   -3.5388   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -3.0761   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5328    0.5346    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0248427 (8-Alanine-angiotensin II)


  Mrv1652309112103442D          

 69 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0248427

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N13O12/c1-6-23(4)35(41(66)54-31(18-26-20-48-21-50-26)42(67)57-16-8-10-32(57)39(64)51-24(5)43(68)69)56-38(63)30(17-25-11-13-27(58)14-12-25)53-40(65)34(22(2)3)55-37(62)29(9-7-15-49-44(46)47)52-36(61)28(45)19-33(59)60/h11-14,20-24,28-32,34-35,58H,6-10,15-19,45H2,1-5H3,(H,48,50)(H,51,64)(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,59,60)(H,68,69)(H4,46,47,49)

> <INCHI_KEY>
CUKWUWBLQQDQAC-UHFFFAOYSA-N

> <FORMULA>
C44H67N13O12

> <MOLECULAR_WEIGHT>
970.099

> <EXACT_MASS>
969.503214649

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.1075395793026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-({1-[(1-{[1-({1-[(1-{2-[(1-carboxyethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-6.930110634827283

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.7089211825359794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1069842724673293

> <JCHEM_PKA_STRONGEST_BASIC>
10.83598497456294

> <JCHEM_POLAR_SURFACE_AREA>
408.83999999999986

> <JCHEM_REFRACTIVITY>
245.1904000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-({1-[(1-{[1-({1-[(1-{2-[(1-carboxyethyl)carbamoyl]pyrrolidin-1-yl}-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248427 (8-Alanine-angiotensin II)

HMDB0248427
     RDKit          3D
Angiotensin II, ala(8)-
136138  0  0  0  0  0  0  0  0999 V2000
    3.4495   -3.3792   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -2.3851   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -1.5857   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.5659   -2.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -0.8450   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.0829    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.7151    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.9553    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    0.0281    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -0.0847    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.3950    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    1.6855    3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    2.0548    4.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    1.1552    5.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    1.4872    5.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.1596    4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -0.5149    3.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -0.6990    0.3142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -0.0507   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    1.2353   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -0.5997   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8989    0.1766   -0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0379   -0.4623    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9838   -1.7633    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2825    0.1056    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141    0.6301    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649    1.7426    2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5987    2.9939    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7355    2.8308    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5975    3.7076   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812    3.3205   -2.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    5.0382   -0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2370   -1.0385    0.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5427   -0.9558    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8854    0.0607   -0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5255   -2.0731    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7539   -1.6782   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0213   -3.3094   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -4.4120   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7160   -5.5763   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2287   -4.2237    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -0.4776   -2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    0.9043   -2.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -1.3417   -2.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.0192   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.9068   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -0.2406    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    0.4744    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    2.0049    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    2.8157    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2146    3.3793   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    4.0729   -0.5948 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275    3.9360    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891    3.1708    1.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    0.1343    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    0.1581    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177   -0.1975    1.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.3031    2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086    0.5683    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    0.5431    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419   -0.5586    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022   -0.9262   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096   -1.3413   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784   -0.8374   -2.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9297   -1.2307   -3.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260   -0.0613   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -2.2205   -3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8505   -2.5445   -3.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0749   -2.7916   -5.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -4.3654   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -3.5388   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -3.0761   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.6815   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -2.8740   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -2.2183   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -0.9752   -3.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.3209   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -0.2270   -3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -1.6288    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.9652   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    1.0656    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -1.1393    2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    0.5346    2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362    2.4228    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    3.0833    5.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.3993    6.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -0.8670    4.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.5305    3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -1.7224    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158   -1.6473   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    1.1846   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.8189   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -0.2442    2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1182    0.8287    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    1.4591    1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    1.9488    3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5434    3.3962    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    3.7759    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6973    3.0339   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    3.3038   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589    5.4597   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    5.6304    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9275   -1.8488    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0248427 (8-Alanine-angiotensin II)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.814  -0.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.798   1.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.210   0.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.294   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.302   4.038   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.798   5.493   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.814   3.747   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.822   4.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.893   6.139   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.492   7.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.992   7.907   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.124   9.442   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.705  10.041   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.697   8.876   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.839   3.165   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.343   5.784   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.994   7.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.312   8.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.476   7.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.877   5.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.673   4.334   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.929   2.986   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0     -10.213   4.364   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -11.008   3.045   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.264   1.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.548   3.075   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.344   1.757   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -13.292   4.423   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.218   3.165   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.227   2.001   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.722   0.546   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.739   2.292   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.243   3.747   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.235   4.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.722   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.714   5.784   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.218   7.239   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.731   7.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.739   6.366   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.210   8.403   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       4.747   1.128   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.259   1.419   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.763   2.874   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.267   0.255   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.763  -1.201   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.771  -2.365   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.251  -1.492   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       8.780   0.546   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.788  -0.619   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.284  -2.074   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.300  -0.328   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.308  -1.492   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.804  -2.947   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.812  -4.111   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      12.308  -5.566   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      10.796  -5.857   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      10.292  -7.312   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       9.788  -4.693   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      11.804   1.128   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      13.316   1.419   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.325   0.255   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.820   2.874   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.333   3.165   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.837   4.620   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      17.349   4.911   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.829   5.784   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      12.812   4.038   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   34   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   53   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
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3D PDB for HMDB0248427 (8-Alanine-angiotensin II)

COMPND    HMDB0248427
HETATM    1  C1  UNL     1       3.450  -3.379  -0.820  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.124  -2.385  -1.886  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.923  -1.586  -1.503  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.516  -0.566  -2.515  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.282  -0.845  -0.163  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.090  -0.083   0.108  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.062  -0.715   0.608  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.041  -1.955   0.785  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.265   0.028   0.923  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.602  -0.085   2.423  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.551   0.395   3.313  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.429   1.685   3.769  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.599   2.055   4.633  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.534   1.155   5.069  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.587   1.487   5.945  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.425  -0.160   4.613  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.413  -0.515   3.765  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.402  -0.699   0.314  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.538  -0.051  -0.168  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.545   1.235  -0.035  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.725  -0.600  -0.800  1.00  0.00           C  
HETATM   22  N3  UNL     1      -5.899   0.177  -0.332  1.00  0.00           N  
HETATM   23  C17 UNL     1      -7.038  -0.462   0.143  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.984  -1.763   0.132  1.00  0.00           O  
HETATM   25  C18 UNL     1      -8.283   0.106   0.648  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.114   0.630   2.039  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.165   1.743   2.218  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.599   2.994   1.530  1.00  0.00           C  
HETATM   29  N4  UNL     1      -7.736   2.831   0.136  1.00  0.00           N  
HETATM   30  C22 UNL     1      -7.597   3.708  -0.783  1.00  0.00           C  
HETATM   31  N5  UNL     1      -7.781   3.321  -2.132  1.00  0.00           N  
HETATM   32  N6  UNL     1      -7.258   5.038  -0.438  1.00  0.00           N  
HETATM   33  N7  UNL     1      -9.237  -1.038   0.824  1.00  0.00           N  
HETATM   34  C23 UNL     1     -10.543  -0.956   0.253  1.00  0.00           C  
HETATM   35  O5  UNL     1     -10.885   0.061  -0.385  1.00  0.00           O  
HETATM   36  C24 UNL     1     -11.525  -2.073   0.406  1.00  0.00           C  
HETATM   37  N8  UNL     1     -12.754  -1.678  -0.222  1.00  0.00           N  
HETATM   38  C25 UNL     1     -11.021  -3.309  -0.311  1.00  0.00           C  
HETATM   39  C26 UNL     1     -12.000  -4.412  -0.165  1.00  0.00           C  
HETATM   40  O6  UNL     1     -11.716  -5.576  -0.610  1.00  0.00           O  
HETATM   41  O7  UNL     1     -13.229  -4.224   0.445  1.00  0.00           O  
HETATM   42  C27 UNL     1      -4.734  -0.478  -2.311  1.00  0.00           C  
HETATM   43  C28 UNL     1      -4.657   0.904  -2.836  1.00  0.00           C  
HETATM   44  C29 UNL     1      -3.623  -1.342  -2.878  1.00  0.00           C  
HETATM   45  C30 UNL     1       3.462  -0.019  -0.413  1.00  0.00           C  
HETATM   46  O8  UNL     1       3.361   0.907  -1.249  1.00  0.00           O  
HETATM   47  N9  UNL     1       4.670  -0.241   0.259  1.00  0.00           N  
HETATM   48  C31 UNL     1       5.909   0.474   0.091  1.00  0.00           C  
HETATM   49  C32 UNL     1       5.545   2.005   0.398  1.00  0.00           C  
HETATM   50  C33 UNL     1       6.754   2.816   0.267  1.00  0.00           C  
HETATM   51  C34 UNL     1       7.215   3.379  -0.903  1.00  0.00           C  
HETATM   52  N10 UNL     1       8.318   4.073  -0.595  1.00  0.00           N  
HETATM   53  C35 UNL     1       8.528   3.936   0.733  1.00  0.00           C  
HETATM   54  N11 UNL     1       7.589   3.171   1.296  1.00  0.00           N  
HETATM   55  C36 UNL     1       6.872   0.134   1.119  1.00  0.00           C  
HETATM   56  O9  UNL     1       6.333   0.158   2.327  1.00  0.00           O  
HETATM   57  N12 UNL     1       8.218  -0.197   1.101  1.00  0.00           N  
HETATM   58  C37 UNL     1       9.029  -0.303   2.400  1.00  0.00           C  
HETATM   59  C38 UNL     1      10.209   0.568   1.997  1.00  0.00           C  
HETATM   60  C39 UNL     1      10.264   0.543   0.457  1.00  0.00           C  
HETATM   61  C40 UNL     1       9.242  -0.559   0.186  1.00  0.00           C  
HETATM   62  C41 UNL     1       9.002  -0.926  -1.165  1.00  0.00           C  
HETATM   63  O10 UNL     1       7.910  -1.341  -1.629  1.00  0.00           O  
HETATM   64  N13 UNL     1      10.078  -0.837  -2.119  1.00  0.00           N  
HETATM   65  C42 UNL     1       9.930  -1.231  -3.505  1.00  0.00           C  
HETATM   66  C43 UNL     1      10.126  -0.061  -4.446  1.00  0.00           C  
HETATM   67  C44 UNL     1      11.004  -2.220  -3.864  1.00  0.00           C  
HETATM   68  O11 UNL     1      11.851  -2.544  -3.009  1.00  0.00           O  
HETATM   69  O12 UNL     1      11.075  -2.792  -5.150  1.00  0.00           O  
HETATM   70  H1  UNL     1       3.659  -4.365  -1.325  1.00  0.00           H  
HETATM   71  H2  UNL     1       2.555  -3.539  -0.191  1.00  0.00           H  
HETATM   72  H3  UNL     1       4.267  -3.076  -0.156  1.00  0.00           H  
HETATM   73  H4  UNL     1       4.006  -1.682  -1.964  1.00  0.00           H  
HETATM   74  H5  UNL     1       2.996  -2.874  -2.879  1.00  0.00           H  
HETATM   75  H6  UNL     1       1.058  -2.218  -1.254  1.00  0.00           H  
HETATM   76  H7  UNL     1       0.650  -0.975  -3.068  1.00  0.00           H  
HETATM   77  H8  UNL     1       1.156   0.321  -1.977  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.336  -0.227  -3.190  1.00  0.00           H  
HETATM   79  H10 UNL     1       2.409  -1.629   0.572  1.00  0.00           H  
HETATM   80  H11 UNL     1       1.106   0.965  -0.077  1.00  0.00           H  
HETATM   81  H12 UNL     1      -1.345   1.066   0.621  1.00  0.00           H  
HETATM   82  H13 UNL     1      -1.927  -1.139   2.610  1.00  0.00           H  
HETATM   83  H14 UNL     1      -2.533   0.535   2.543  1.00  0.00           H  
HETATM   84  H15 UNL     1      -1.136   2.423   3.448  1.00  0.00           H  
HETATM   85  H16 UNL     1       0.698   3.083   5.002  1.00  0.00           H  
HETATM   86  H17 UNL     1       2.446   1.399   6.964  1.00  0.00           H  
HETATM   87  H18 UNL     1       2.163  -0.867   4.963  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.344  -1.531   3.436  1.00  0.00           H  
HETATM   89  H20 UNL     1      -2.313  -1.722   0.267  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.916  -1.647  -0.536  1.00  0.00           H  
HETATM   91  H22 UNL     1      -5.780   1.185  -0.409  1.00  0.00           H  
HETATM   92  H23 UNL     1      -8.798   0.819  -0.035  1.00  0.00           H  
HETATM   93  H24 UNL     1      -7.731  -0.244   2.645  1.00  0.00           H  
HETATM   94  H25 UNL     1      -9.118   0.829   2.503  1.00  0.00           H  
HETATM   95  H26 UNL     1      -6.138   1.459   1.870  1.00  0.00           H  
HETATM   96  H27 UNL     1      -7.071   1.949   3.342  1.00  0.00           H  
HETATM   97  H28 UNL     1      -8.543   3.396   2.008  1.00  0.00           H  
HETATM   98  H29 UNL     1      -6.814   3.776   1.721  1.00  0.00           H  
HETATM   99  H30 UNL     1      -8.697   3.034  -2.537  1.00  0.00           H  
HETATM  100  H31 UNL     1      -6.967   3.304  -2.817  1.00  0.00           H  
HETATM  101  H32 UNL     1      -6.359   5.460  -0.734  1.00  0.00           H  
HETATM  102  H33 UNL     1      -7.908   5.630   0.130  1.00  0.00           H  
HETATM  103  H34 UNL     1      -8.928  -1.849   1.347  1.00  0.00           H  
HETATM  104  H35 UNL     1     -11.661  -2.360   1.478  1.00  0.00           H  
HETATM  105  H36 UNL     1     -13.074  -0.715  -0.014  1.00  0.00           H  
HETATM  106  H37 UNL     1     -12.817  -1.933  -1.231  1.00  0.00           H  
HETATM  107  H38 UNL     1     -10.972  -3.096  -1.414  1.00  0.00           H  
HETATM  108  H39 UNL     1     -10.034  -3.632  -0.010  1.00  0.00           H  
HETATM  109  H40 UNL     1     -13.963  -4.910   0.437  1.00  0.00           H  
HETATM  110  H41 UNL     1      -5.688  -0.951  -2.692  1.00  0.00           H  
HETATM  111  H42 UNL     1      -3.893   1.071  -3.641  1.00  0.00           H  
HETATM  112  H43 UNL     1      -4.604   1.689  -2.049  1.00  0.00           H  
HETATM  113  H44 UNL     1      -5.626   1.132  -3.373  1.00  0.00           H  
HETATM  114  H45 UNL     1      -3.279  -1.048  -3.869  1.00  0.00           H  
HETATM  115  H46 UNL     1      -2.771  -1.272  -2.146  1.00  0.00           H  
HETATM  116  H47 UNL     1      -3.925  -2.431  -2.837  1.00  0.00           H  
HETATM  117  H48 UNL     1       4.686  -1.022   0.976  1.00  0.00           H  
HETATM  118  H49 UNL     1       6.236   0.514  -0.915  1.00  0.00           H  
HETATM  119  H50 UNL     1       5.048   2.025   1.384  1.00  0.00           H  
HETATM  120  H51 UNL     1       4.845   2.320  -0.387  1.00  0.00           H  
HETATM  121  H52 UNL     1       6.801   3.309  -1.909  1.00  0.00           H  
HETATM  122  H53 UNL     1       9.350   4.389   1.254  1.00  0.00           H  
HETATM  123  H54 UNL     1       7.456   2.872   2.284  1.00  0.00           H  
HETATM  124  H55 UNL     1       8.451   0.051   3.232  1.00  0.00           H  
HETATM  125  H56 UNL     1       9.349  -1.343   2.418  1.00  0.00           H  
HETATM  126  H57 UNL     1      10.100   1.603   2.354  1.00  0.00           H  
HETATM  127  H58 UNL     1      11.165   0.145   2.377  1.00  0.00           H  
HETATM  128  H59 UNL     1       9.918   1.524   0.106  1.00  0.00           H  
HETATM  129  H60 UNL     1      11.268   0.273   0.107  1.00  0.00           H  
HETATM  130  H61 UNL     1       9.822  -1.477   0.693  1.00  0.00           H  
HETATM  131  H62 UNL     1      10.991  -0.470  -1.773  1.00  0.00           H  
HETATM  132  H63 UNL     1       8.949  -1.683  -3.740  1.00  0.00           H  
HETATM  133  H64 UNL     1      10.370  -0.497  -5.456  1.00  0.00           H  
HETATM  134  H65 UNL     1       9.216   0.575  -4.505  1.00  0.00           H  
HETATM  135  H66 UNL     1      11.035   0.489  -4.129  1.00  0.00           H  
HETATM  136  H67 UNL     1      11.523  -3.699  -5.295  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    5   75
CONECT    4   76   77   78
CONECT    5    6   45   79
CONECT    6    7   80
CONECT    7    8    8    9
CONECT    9   10   18   81
CONECT   10   11   82   83
CONECT   11   12   12   17
CONECT   12   13   84
CONECT   13   14   14   85
CONECT   14   15   16
CONECT   15   86
CONECT   16   17   17   87
CONECT   17   88
CONECT   18   19   89
CONECT   19   20   20   21
CONECT   21   22   42   90
CONECT   22   23   91
CONECT   23   24   24   25
CONECT   25   26   33   92
CONECT   26   27   93   94
CONECT   27   28   95   96
CONECT   28   29   97   98
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   99  100
CONECT   32  101  102
CONECT   33   34  103
CONECT   34   35   35   36
CONECT   36   37   38  104
CONECT   37  105  106
CONECT   38   39  107  108
CONECT   39   40   40   41
CONECT   41  109
CONECT   42   43   44  110
CONECT   43  111  112  113
CONECT   44  114  115  116
CONECT   45   46   46   47
CONECT   47   48  117
CONECT   48   49   55  118
CONECT   49   50  119  120
CONECT   50   51   51   54
CONECT   51   52  121
CONECT   52   53   53
CONECT   53   54  122
CONECT   54  123
CONECT   55   56   56   57
CONECT   57   58   61
CONECT   58   59  124  125
CONECT   59   60  126  127
CONECT   60   61  128  129
CONECT   61   62  130
CONECT   62   63   63   64
CONECT   64   65  131
CONECT   65   66   67  132
CONECT   66  133  134  135
CONECT   67   68   68   69
CONECT   69  136
END
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SMILES for HMDB0248427 (8-Alanine-angiotensin II)

CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C)C(O)=O
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INCHI for HMDB0248427 (8-Alanine-angiotensin II)

InChI=1S/C44H67N13O12/c1-6-23(4)35(41(66)54-31(18-26-20-48-21-50-26)42(67)57-16-8-10-32(57)39(64)51-24(5)43(68)69)56-38(63)30(17-25-11-13-27(58)14-12-25)53-40(65)34(22(2)3)55-37(62)29(9-7-15-49-44(46)47)52-36(61)28(45)19-33(59)60/h11-14,20-24,28-32,34-35,58H,6-10,15-19,45H2,1-5H3,(H,48,50)(H,51,64)(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,59,60)(H,68,69)(H4,46,47,49)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC44H67N13O12
Average Molecular Weight970.099
Monoisotopic Molecular Weight969.503214649
IUPAC Name3-amino-3-({1-[(1-{[1-({1-[(1-{2-[(1-carboxyethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)propanoic acid
Traditional Name3-amino-3-({1-[(1-{[1-({1-[(1-{2-[(1-carboxyethyl)carbamoyl]pyrrolidin-1-yl}-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylbutyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C)C(O)=O
InChI Identifier
InChI=1S/C44H67N13O12/c1-6-23(4)35(41(66)54-31(18-26-20-48-21-50-26)42(67)57-16-8-10-32(57)39(64)51-24(5)43(68)69)56-38(63)30(17-25-11-13-27(58)14-12-25)53-40(65)34(22(2)3)55-37(62)29(9-7-15-49-44(46)47)52-36(61)28(45)19-33(59)60/h11-14,20-24,28-32,34-35,58H,6-10,15-19,45H2,1-5H3,(H,48,50)(H,51,64)(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,59,60)(H,68,69)(H4,46,47,49)
InChI KeyCUKWUWBLQQDQAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Pyrrolidine
  • Imidazole
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Azole
  • Guanidine
  • Carboxamide group
  • Amino acid
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboximidamide
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Primary aliphatic amine
  • 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
logP-1.4ALOGPS
logP-6.9ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area408.84 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity245.19 m³·mol⁻¹ChemAxon
Polarizability100.11 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+299.46930932474
DeepCCS[M-H]-297.44630932474
DeepCCS[M-2H]-331.19430932474
DeepCCS[M+Na]+305.47730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2811 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1038.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid163.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid155.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid115.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid404.6 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 Acid428.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1378.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid889.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid352.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1144.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate387.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1052.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water319.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
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 ID15490837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21447675
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 ]