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Showing metabocard for (Sar1,Thr8)-Angiotensin II (HMDB0246930)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:57:14 UTC
Update Date2021-09-26 22:56:18 UTC
HMDB IDHMDB0246930
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Sar1,Thr8)-Angiotensin II
Description(Sar1,Thr8)-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 (Sar1,Thr8)-Angiotensin II. This compound has been identified in human blood as reported by (PMID: 31557052 ). (sar1,thr8)-angiotensin ii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (Sar1,Thr8)-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 HMDB0246930 ((Sar1,Thr8)-Angiotensin II)


  Mrv1652309112101572D          

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M  END
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3D MOL for HMDB0246930 ((Sar1,Thr8)-Angiotensin II)

HMDB0246930
     RDKit          3D
(Sar1,Thr8)-Angiotensin II
137139  0  0  0  0  0  0  0  0999 V2000
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    4.3321   -0.4444    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -2.0392   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -3.2749    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -2.6109    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.7707    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0246930 ((Sar1,Thr8)-Angiotensin II)


  Mrv1652309112101572D          

 68 70  0  0  0  0            999 V2000
   -0.2531   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    1.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8734    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9073    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4473    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5275   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7174   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1985   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284   -3.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6879    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246930

> <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)CNC)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N13O11/c1-7-24(4)35(41(65)53-31(19-27-20-48-22-50-27)42(66)57-17-9-11-32(57)39(63)56-36(25(5)58)43(67)68)55-38(62)30(18-26-12-14-28(59)15-13-26)52-40(64)34(23(2)3)54-37(61)29(51-33(60)21-47-6)10-8-16-49-44(45)46/h12-15,20,22-25,29-32,34-36,47,58-59H,7-11,16-19,21H2,1-6H3,(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)(H4,45,46,49)

> <INCHI_KEY>
VUFFRQVVDOLRNK-UHFFFAOYSA-N

> <FORMULA>
C44H69N13O11

> <MOLECULAR_WEIGHT>
956.116

> <EXACT_MASS>
955.523950094

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
100.38245391027593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-4.874993869851603

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522053762731705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329928207636919

> <JCHEM_PKA_STRONGEST_BASIC>
10.828999249359105

> <JCHEM_POLAR_SURFACE_AREA>
377.7799999999999

> <JCHEM_REFRACTIVITY>
245.3982000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(3H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246930 ((Sar1,Thr8)-Angiotensin II)

HMDB0246930
     RDKit          3D
(Sar1,Thr8)-Angiotensin II
137139  0  0  0  0  0  0  0  0999 V2000
    5.0923    2.2326    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    2.3780    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    2.1421    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    3.0179   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    0.7712    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.8966   -0.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.7240   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    0.4437    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.8757   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.4315   -2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.3870   -3.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.0688   -4.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.1051   -5.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.2926   -5.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2941   -0.2465   -7.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.7456   -4.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7878   -3.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    1.3392   -1.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.6548   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.5470   -0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    1.2167   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.3656   -0.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645   -0.3637    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368   -0.2789    1.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099   -1.2311    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5400   -0.5961   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1755    0.6839   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256    0.7696    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5947    2.1336    0.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8458    2.3005    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3894    3.5987    1.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7090    1.1844    1.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2404   -1.9437    1.3022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367   -3.3485    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530   -3.9805    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8047   -4.0724    2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6054   -3.2431    3.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7875   -2.7497    2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    2.6490   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    3.4222    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0817    3.2680   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -0.2438    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.7553   -0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -0.7551    1.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -1.7885    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -2.9774    1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -4.1282    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031   -4.3644    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   -5.5086    1.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5785   -6.0032    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -5.1526    0.3732 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676   -1.3188    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -0.4637    1.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -1.7931   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -2.7876   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717   -2.0604   -2.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8992   -1.0053   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197   -1.4864   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749   -0.5687    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2265   -0.4602    1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671    0.2826    0.1268 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996    1.1911    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670    1.2046    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819    0.4475    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5051    2.0396    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    2.6191    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063    2.5713    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9446    3.1027   -0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    1.8391    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.7579    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2906    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.3642    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    1.6261    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    2.6203    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    3.2191   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    2.4327   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    3.9535   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.4017    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.1250   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.6745   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.7179   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759   -1.2141   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.3959   -4.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    0.4614   -6.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    0.6069   -7.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -1.0748   -4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -1.1651   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    2.3321   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    1.2117    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855    0.2296   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -2.0780   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3817   -1.3480   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4362    1.5448   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0246930 ((Sar1,Thr8)-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      -0.472  -2.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.032  -0.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.977   0.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.489   0.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.472   1.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.481   2.977   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.977   4.432   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -2.993   2.686   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.497   5.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.505   6.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.040   6.338   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.639   7.757   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.474   8.765   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.156   7.969   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.513   3.559   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.521   4.723   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.017   2.104   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.136   0.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.065  -0.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.521   0.117   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.491   1.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.719   2.585   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.529   4.114   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0     -10.138   1.986   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -11.366   2.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.785   2.316   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.013   3.245   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.975   0.788   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.175   4.444   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.404   5.373   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.757   5.043   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       1.040   2.104   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.048   0.940   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.544  -0.515   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.560   1.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.064   2.686   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.056   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.544   3.559   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.536   4.723   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.040   6.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.552   6.469   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.560   5.305   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.032   7.342   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.568   0.067   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.081   0.358   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.585   1.813   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.089  -0.807   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.585  -2.262   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.593  -3.426   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.072  -2.553   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       8.601  -0.515   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       9.609  -1.680   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.105  -3.135   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.121  -1.389   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.130  -2.553   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.642  -2.262   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.650  -3.426   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      16.162  -3.135   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      17.170  -4.299   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      18.683  -4.008   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      16.666  -5.754   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      11.626   0.067   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      10.617   1.231   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.105   0.940   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.121   2.686   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      10.113   3.850   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      10.617   5.305   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   33                                                  
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   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   63                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   55   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END
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3D PDB for HMDB0246930 ((Sar1,Thr8)-Angiotensin II)

COMPND    HMDB0246930
HETATM    1  C1  UNL     1       5.092   2.233   1.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.649   2.378   1.984  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.673   2.142   0.913  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.832   3.018  -0.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.217   0.771   0.578  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.256   0.897  -0.547  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.131   0.724  -0.412  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.622   0.444   0.700  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.059   0.876  -1.575  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.122  -0.431  -2.301  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.993  -0.387  -3.491  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.455   0.069  -4.685  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.221   0.105  -5.816  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.538  -0.293  -5.858  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.294  -0.247  -7.020  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.069  -0.746  -4.668  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.295  -0.788  -3.503  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.342   1.339  -1.171  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.331   0.655  -0.438  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.075  -0.547  -0.091  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.645   1.217  -0.046  1.00  0.00           C  
HETATM   22  N3  UNL     1      -5.740   0.366  -0.340  1.00  0.00           N  
HETATM   23  C17 UNL     1      -6.465  -0.364   0.625  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.137  -0.279   1.826  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.610  -1.231   0.252  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.540  -0.596  -0.710  1.00  0.00           C  
HETATM   27  C20 UNL     1      -9.176   0.684  -0.366  1.00  0.00           C  
HETATM   28  C21 UNL     1     -10.026   0.770   0.846  1.00  0.00           C  
HETATM   29  N4  UNL     1     -10.595   2.134   0.987  1.00  0.00           N  
HETATM   30  C22 UNL     1     -11.846   2.300   1.205  1.00  0.00           C  
HETATM   31  N5  UNL     1     -12.389   3.599   1.338  1.00  0.00           N  
HETATM   32  N6  UNL     1     -12.709   1.184   1.315  1.00  0.00           N  
HETATM   33  N7  UNL     1      -8.240  -1.944   1.302  1.00  0.00           N  
HETATM   34  C23 UNL     1      -8.137  -3.348   1.431  1.00  0.00           C  
HETATM   35  O5  UNL     1      -7.453  -3.981   0.593  1.00  0.00           O  
HETATM   36  C24 UNL     1      -8.805  -4.072   2.510  1.00  0.00           C  
HETATM   37  N8  UNL     1      -9.605  -3.243   3.393  1.00  0.00           N  
HETATM   38  C25 UNL     1     -10.788  -2.750   2.675  1.00  0.00           C  
HETATM   39  C26 UNL     1      -4.758   2.649  -0.389  1.00  0.00           C  
HETATM   40  C27 UNL     1      -3.683   3.422   0.387  1.00  0.00           C  
HETATM   41  C28 UNL     1      -6.082   3.268  -0.043  1.00  0.00           C  
HETATM   42  C29 UNL     1       3.224  -0.244   0.256  1.00  0.00           C  
HETATM   43  O6  UNL     1       3.223  -0.755  -0.936  1.00  0.00           O  
HETATM   44  N9  UNL     1       4.225  -0.755   1.117  1.00  0.00           N  
HETATM   45  C30 UNL     1       5.142  -1.788   0.597  1.00  0.00           C  
HETATM   46  C31 UNL     1       5.001  -2.977   1.516  1.00  0.00           C  
HETATM   47  C32 UNL     1       5.837  -4.128   1.189  1.00  0.00           C  
HETATM   48  C33 UNL     1       7.103  -4.364   1.675  1.00  0.00           C  
HETATM   49  N10 UNL     1       7.544  -5.509   1.155  1.00  0.00           N  
HETATM   50  C34 UNL     1       6.578  -6.003   0.346  1.00  0.00           C  
HETATM   51  N11 UNL     1       5.537  -5.153   0.373  1.00  0.00           N  
HETATM   52  C35 UNL     1       6.568  -1.319   0.657  1.00  0.00           C  
HETATM   53  O7  UNL     1       6.768  -0.464   1.560  1.00  0.00           O  
HETATM   54  N12 UNL     1       7.549  -1.793  -0.213  1.00  0.00           N  
HETATM   55  C36 UNL     1       7.319  -2.788  -1.276  1.00  0.00           C  
HETATM   56  C37 UNL     1       7.972  -2.060  -2.460  1.00  0.00           C  
HETATM   57  C38 UNL     1       8.899  -1.005  -1.840  1.00  0.00           C  
HETATM   58  C39 UNL     1       8.920  -1.486  -0.379  1.00  0.00           C  
HETATM   59  C40 UNL     1       9.575  -0.569   0.531  1.00  0.00           C  
HETATM   60  O8  UNL     1       9.227  -0.460   1.720  1.00  0.00           O  
HETATM   61  N13 UNL     1      10.667   0.283   0.127  1.00  0.00           N  
HETATM   62  C41 UNL     1      11.300   1.191   1.030  1.00  0.00           C  
HETATM   63  C42 UNL     1      12.767   1.205   0.987  1.00  0.00           C  
HETATM   64  O9  UNL     1      13.382   0.447   0.199  1.00  0.00           O  
HETATM   65  O10 UNL     1      13.505   2.040   1.800  1.00  0.00           O  
HETATM   66  C43 UNL     1      10.751   2.619   0.838  1.00  0.00           C  
HETATM   67  C44 UNL     1       9.306   2.571   1.254  1.00  0.00           C  
HETATM   68  O11 UNL     1      10.945   3.103  -0.427  1.00  0.00           O  
HETATM   69  H1  UNL     1       5.647   1.839   2.506  1.00  0.00           H  
HETATM   70  H2  UNL     1       5.313   1.758   0.675  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.487   3.291   1.521  1.00  0.00           H  
HETATM   72  H4  UNL     1       3.466   3.364   2.521  1.00  0.00           H  
HETATM   73  H5  UNL     1       3.429   1.626   2.805  1.00  0.00           H  
HETATM   74  H6  UNL     1       1.683   2.620   1.370  1.00  0.00           H  
HETATM   75  H7  UNL     1       1.859   3.219  -0.787  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.419   2.433  -1.057  1.00  0.00           H  
HETATM   77  H9  UNL     1       3.354   3.953  -0.132  1.00  0.00           H  
HETATM   78  H10 UNL     1       1.603   0.402   1.429  1.00  0.00           H  
HETATM   79  H11 UNL     1       1.646   1.125  -1.486  1.00  0.00           H  
HETATM   80  H12 UNL     1      -0.591   1.674  -2.214  1.00  0.00           H  
HETATM   81  H13 UNL     1      -0.072  -0.718  -2.581  1.00  0.00           H  
HETATM   82  H14 UNL     1      -1.476  -1.214  -1.602  1.00  0.00           H  
HETATM   83  H15 UNL     1      -0.415   0.396  -4.695  1.00  0.00           H  
HETATM   84  H16 UNL     1      -1.810   0.461  -6.772  1.00  0.00           H  
HETATM   85  H17 UNL     1      -4.802   0.607  -7.197  1.00  0.00           H  
HETATM   86  H18 UNL     1      -5.092  -1.075  -4.611  1.00  0.00           H  
HETATM   87  H19 UNL     1      -3.760  -1.165  -2.590  1.00  0.00           H  
HETATM   88  H20 UNL     1      -2.633   2.332  -1.467  1.00  0.00           H  
HETATM   89  H21 UNL     1      -4.601   1.212   1.120  1.00  0.00           H  
HETATM   90  H22 UNL     1      -6.085   0.230  -1.353  1.00  0.00           H  
HETATM   91  H23 UNL     1      -7.107  -2.078  -0.389  1.00  0.00           H  
HETATM   92  H24 UNL     1      -9.382  -1.348  -0.869  1.00  0.00           H  
HETATM   93  H25 UNL     1      -8.091  -0.497  -1.742  1.00  0.00           H  
HETATM   94  H26 UNL     1      -8.436   1.545  -0.401  1.00  0.00           H  
HETATM   95  H27 UNL     1      -9.860   0.945  -1.239  1.00  0.00           H  
HETATM   96  H28 UNL     1      -9.387   0.691   1.780  1.00  0.00           H  
HETATM   97  H29 UNL     1     -10.846   0.076   0.937  1.00  0.00           H  
HETATM   98  H30 UNL     1     -12.733   4.092   0.501  1.00  0.00           H  
HETATM   99  H31 UNL     1     -12.444   4.052   2.268  1.00  0.00           H  
HETATM  100  H32 UNL     1     -12.827   0.603   0.437  1.00  0.00           H  
HETATM  101  H33 UNL     1     -13.220   0.902   2.173  1.00  0.00           H  
HETATM  102  H34 UNL     1      -8.794  -1.453   2.024  1.00  0.00           H  
HETATM  103  H35 UNL     1      -8.105  -4.631   3.154  1.00  0.00           H  
HETATM  104  H36 UNL     1      -9.539  -4.769   2.004  1.00  0.00           H  
HETATM  105  H37 UNL     1      -9.089  -2.482   3.845  1.00  0.00           H  
HETATM  106  H38 UNL     1     -10.651  -2.838   1.590  1.00  0.00           H  
HETATM  107  H39 UNL     1     -11.637  -3.396   3.000  1.00  0.00           H  
HETATM  108  H40 UNL     1     -10.968  -1.724   2.982  1.00  0.00           H  
HETATM  109  H41 UNL     1      -4.604   2.844  -1.494  1.00  0.00           H  
HETATM  110  H42 UNL     1      -3.253   4.236  -0.193  1.00  0.00           H  
HETATM  111  H43 UNL     1      -4.181   3.915   1.270  1.00  0.00           H  
HETATM  112  H44 UNL     1      -2.933   2.744   0.834  1.00  0.00           H  
HETATM  113  H45 UNL     1      -6.777   3.344  -0.921  1.00  0.00           H  
HETATM  114  H46 UNL     1      -6.546   2.768   0.833  1.00  0.00           H  
HETATM  115  H47 UNL     1      -5.962   4.344   0.291  1.00  0.00           H  
HETATM  116  H48 UNL     1       4.332  -0.444   2.101  1.00  0.00           H  
HETATM  117  H49 UNL     1       4.817  -2.039  -0.401  1.00  0.00           H  
HETATM  118  H50 UNL     1       3.918  -3.275   1.556  1.00  0.00           H  
HETATM  119  H51 UNL     1       5.239  -2.611   2.555  1.00  0.00           H  
HETATM  120  H52 UNL     1       7.698  -3.771   2.360  1.00  0.00           H  
HETATM  121  H53 UNL     1       6.590  -6.923  -0.244  1.00  0.00           H  
HETATM  122  H54 UNL     1       4.634  -5.295  -0.176  1.00  0.00           H  
HETATM  123  H55 UNL     1       7.875  -3.709  -1.042  1.00  0.00           H  
HETATM  124  H56 UNL     1       6.265  -2.989  -1.460  1.00  0.00           H  
HETATM  125  H57 UNL     1       7.210  -1.594  -3.100  1.00  0.00           H  
HETATM  126  H58 UNL     1       8.558  -2.779  -3.039  1.00  0.00           H  
HETATM  127  H59 UNL     1       8.457   0.009  -1.907  1.00  0.00           H  
HETATM  128  H60 UNL     1       9.902  -1.021  -2.288  1.00  0.00           H  
HETATM  129  H61 UNL     1       9.547  -2.443  -0.441  1.00  0.00           H  
HETATM  130  H62 UNL     1      10.972   0.200  -0.860  1.00  0.00           H  
HETATM  131  H63 UNL     1      10.995   0.966   2.100  1.00  0.00           H  
HETATM  132  H64 UNL     1      14.449   1.911   2.077  1.00  0.00           H  
HETATM  133  H65 UNL     1      11.325   3.253   1.541  1.00  0.00           H  
HETATM  134  H66 UNL     1       8.709   1.935   0.565  1.00  0.00           H  
HETATM  135  H67 UNL     1       9.188   2.246   2.292  1.00  0.00           H  
HETATM  136  H68 UNL     1       8.853   3.581   1.191  1.00  0.00           H  
HETATM  137  H69 UNL     1      11.692   2.703  -0.933  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4    5   74
CONECT    4   75   76   77
CONECT    5    6   42   78
CONECT    6    7   79
CONECT    7    8    8    9
CONECT    9   10   18   80
CONECT   10   11   81   82
CONECT   11   12   12   17
CONECT   12   13   83
CONECT   13   14   14   84
CONECT   14   15   16
CONECT   15   85
CONECT   16   17   17   86
CONECT   17   87
CONECT   18   19   88
CONECT   19   20   20   21
CONECT   21   22   39   89
CONECT   22   23   90
CONECT   23   24   24   25
CONECT   25   26   33   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   98   99
CONECT   32  100  101
CONECT   33   34  102
CONECT   34   35   35   36
CONECT   36   37  103  104
CONECT   37   38  105
CONECT   38  106  107  108
CONECT   39   40   41  109
CONECT   40  110  111  112
CONECT   41  113  114  115
CONECT   42   43   43   44
CONECT   44   45  116
CONECT   45   46   52  117
CONECT   46   47  118  119
CONECT   47   48   48   51
CONECT   48   49  120
CONECT   49   50   50
CONECT   50   51  121
CONECT   51  122
CONECT   52   53   53   54
CONECT   54   55   58
CONECT   55   56  123  124
CONECT   56   57  125  126
CONECT   57   58  127  128
CONECT   58   59  129
CONECT   59   60   60   61
CONECT   61   62  130
CONECT   62   63   66  131
CONECT   63   64   64   65
CONECT   65  132
CONECT   66   67   68  133
CONECT   67  134  135  136
CONECT   68  137
END
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SMILES for HMDB0246930 ((Sar1,Thr8)-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)CNC)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O
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INCHI for HMDB0246930 ((Sar1,Thr8)-Angiotensin II)

InChI=1S/C44H69N13O11/c1-7-24(4)35(41(65)53-31(19-27-20-48-22-50-27)42(66)57-17-9-11-32(57)39(63)56-36(25(5)58)43(67)68)55-38(62)30(18-26-12-14-28(59)15-13-26)52-40(64)34(23(2)3)54-37(61)29(51-33(60)21-47-6)10-8-16-49-44(45)46/h12-15,20,22-25,29-32,34-36,47,58-59H,7-11,16-19,21H2,1-6H3,(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)(H4,45,46,49)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC44H69N13O11
Average Molecular Weight956.116
Monoisotopic Molecular Weight955.523950094
IUPAC Name2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanoic acid
Traditional Name2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(3H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-hydroxybutanoic 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)CNC)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O
InChI Identifier
InChI=1S/C44H69N13O11/c1-7-24(4)35(41(65)53-31(19-27-20-48-22-50-27)42(66)57-17-9-11-32(57)39(63)56-36(25(5)58)43(67)68)55-38(62)30(18-26-12-14-28(59)15-13-26)52-40(64)34(23(2)3)54-37(61)29(51-33(60)21-47-6)10-8-16-49-44(45)46/h12-15,20,22-25,29-32,34-36,47,58-59H,7-11,16-19,21H2,1-6H3,(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)(H4,45,46,49)
InChI KeyVUFFRQVVDOLRNK-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
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Phenol
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Carboximidamide
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Secondary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Imine
  • Carbonyl group
  • 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
logP0.17ALOGPS
logP-4.9ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area377.78 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity245.4 m³·mol⁻¹ChemAxon
Polarizability100.38 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]+299.74130932474
DeepCCS[M-H]-297.83730932474
DeepCCS[M-2H]-331.83230932474
DeepCCS[M+Na]+305.99530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.2327 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.36 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1059.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid164.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid162.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid115.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid406.7 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 Acid428.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1391.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid893.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid353.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1173.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid339.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate412.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1011.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water237.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 10V, Positive-QTOFsplash10-0570-0353211249-f1bf77731a12ccd49c412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 20V, Positive-QTOFsplash10-000i-0935040364-58d3942ed12b19d052cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 40V, Positive-QTOFsplash10-03lc-5910120100-f7fe77f2fcacd6d401fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 10V, Negative-QTOFsplash10-0fri-1000000109-01545540201f5cd3bc462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 20V, Negative-QTOFsplash10-00m3-6089410286-7938b229ea6031eed0fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Sar1,Thr8)-Angiotensin II 40V, Negative-QTOFsplash10-0cdj-2914200141-4297ac9124ae2a4d24df2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID23233607
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14795039
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 ]