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Showing metabocard for Azastene (HMDB0248769)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:13:01 UTC
Update Date2021-09-26 22:59:14 UTC
HMDB IDHMDB0248769
Secondary Accession NumbersNone
Metabolite Identification
Common NameAzastene
DescriptionAzastene belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Based on a literature review very few articles have been published on Azastene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azastene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azastene 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 HMDB0248769 (Azastene)


  Mrv1652309112104132D          

 26 30  0  0  0  0            999 V2000
    4.4969    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352   -2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    1.0449    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248769 (Azastene)

HMDB0248769
     RDKit          3D
Azastene
 59 63  0  0  0  0  0  0  0  0999 V2000
   -4.2730   -1.7183   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -0.6229    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -0.9109    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.6155    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.7603   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.9714   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.8833    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.4303   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.5184    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.3559   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    0.0098   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.4452   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -1.0315    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.2152    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -1.0433    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    0.1291    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    0.1254   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.2917    1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.6273    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.9513    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.8080   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.7219   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    2.7237   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.2125   -1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.0146   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    0.6621   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -2.6782   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -1.8180   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4137   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -1.9882    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.5866    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -0.3976    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -2.6497   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.9124   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -2.9575    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.9896    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.4291   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.4475    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    2.5271    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.1708    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    1.6461   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -1.4965   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.3598   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.2458   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -2.0168   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.4484    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.2527    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -1.9779    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -0.8346    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    1.0749   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.7643   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    0.0815    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    1.9187    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    1.6856    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.0694    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    1.4796    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    2.7506    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.9306   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    3.7216   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 19  4  1  0
 26 22  2  0
 13  7  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
M  END
Download

3D SDF for HMDB0248769 (Azastene)


  Mrv1652309112104132D          

 26 30  0  0  0  0            999 V2000
    4.4969    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0480   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637   -1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   -1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -1.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1166   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352   -2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    1.0449    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 11 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248769

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO5

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3

> <INCHI_KEY>
AXLOCHLTNQDFFS-UHFFFAOYSA-N

> <FORMULA>
C23H33NO2

> <MOLECULAR_WEIGHT>
355.522

> <EXACT_MASS>
355.251129307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76091118206166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-ol

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.095173316666665

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25140703512118

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
104.72729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248769 (Azastene)

HMDB0248769
     RDKit          3D
Azastene
 59 63  0  0  0  0  0  0  0  0999 V2000
   -4.2730   -1.7183   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248   -0.6229    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -0.9109    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.6155    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.7603   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.9714   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.8833    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    0.4303   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.5184    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.3559   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    0.0098   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.4452   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -1.0315    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813   -1.2152    1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -1.0433    1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221    0.1291    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    0.1254   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.2917    1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.6273    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.9513    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    1.8080   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.7219   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    2.7237   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    2.2125   -1.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    1.0146   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    0.6621   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -2.6782   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777   -1.8180   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -1.4137   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -1.9882    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.5866    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -0.3976    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -2.6497   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.9124   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -2.9575    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.9896    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.4291   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    1.4475    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    2.5271    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    2.1708    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    1.6461   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -1.4965   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.3598   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    0.2458   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -2.0168   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.4484    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -2.2527    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -1.9779    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -0.8346    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    1.0749   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.7643   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385    0.0815    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    1.9187    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    1.6856    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.0694    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    1.4796    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    2.7506    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    1.9306   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    3.7216   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26  2  1  0
 19  4  1  0
 26 22  2  0
 13  7  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
M  END
Download

PDB for HMDB0248769 (Azastene)

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       8.394   1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.652   0.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.137   0.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.231   1.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.717   0.830   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.108  -0.659   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.594  -1.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.890  -0.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.082  -1.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.523  -2.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.986  -2.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.891  -3.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.406  -3.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.014  -1.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.529  -1.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.435  -2.421   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.949  -2.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.557  -0.526   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.020  -0.438   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.461  -1.873   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.653  -2.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.920  -2.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.531  -3.994   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.884  -3.362   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.612  -4.179   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.309   1.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18   26                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24   25                                             
CONECT   11   10    7   12   23                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14    3   16   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   15                                                            
CONECT   23   11                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END
Download

3D PDB for HMDB0248769 (Azastene)

COMPND    HMDB0248769
HETATM    1  C1  UNL     1      -4.273  -1.718  -0.875  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.725  -0.623   0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.309  -0.911   1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.234  -0.616   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.629  -1.760  -0.280  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.173  -1.971  -0.364  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.505  -0.883   0.437  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.013   0.430  -0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.876   1.518   0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.209   1.356  -0.299  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.794   0.010  -0.146  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.276  -0.445  -1.531  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.967  -1.032   0.474  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.481  -1.215   1.910  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.971  -1.043   1.697  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.022   0.129   0.760  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.296   0.125  -0.050  1.00  0.00           C  
HETATM   18  O1  UNL     1       3.951   1.292   1.512  1.00  0.00           O  
HETATM   19  C18 UNL     1      -1.462   0.627   0.324  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.603   0.951   1.796  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.968   1.808  -0.450  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.414   1.722  -0.750  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.197   2.724  -1.305  1.00  0.00           C  
HETATM   24  N1  UNL     1      -5.436   2.212  -1.399  1.00  0.00           N  
HETATM   25  O2  UNL     1      -5.430   1.015  -0.950  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.226   0.662  -0.541  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.345  -2.678  -0.315  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.678  -1.818  -1.782  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.333  -1.414  -1.072  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.540  -1.988   1.521  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.746  -0.587   2.255  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.314  -0.398   1.431  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.252  -2.650  -0.493  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.203  -1.912  -1.422  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.102  -2.958   0.053  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.108  -0.990   1.489  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.035   0.429  -1.183  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.121   1.447   1.508  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.507   2.527   0.149  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.872   2.171   0.100  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.041   1.646  -1.375  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.578  -1.496  -1.519  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.378  -0.360  -2.191  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.030   0.246  -1.939  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.223  -2.017  -0.023  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.114  -0.448   2.589  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.252  -2.253   2.267  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.336  -1.978   1.205  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.501  -0.835   2.641  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.362   1.075  -0.602  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.348  -0.764  -0.691  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.139   0.081   0.653  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.669   1.919   1.321  1.00  0.00           H  
HETATM   54  H28 UNL     1      -0.809   1.686   2.121  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.448   0.069   2.447  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.561   1.480   1.984  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.807   2.751   0.114  1.00  0.00           H  
HETATM   58  H32 UNL     1      -1.438   1.931  -1.418  1.00  0.00           H  
HETATM   59  H33 UNL     1      -3.908   3.722  -1.611  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5    5   19
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8   13   36
CONECT    8    9   19   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   13   16
CONECT   12   42   43   44
CONECT   13   14   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   18
CONECT   17   50   51   52
CONECT   18   53
CONECT   19   20   21
CONECT   20   54   55   56
CONECT   21   22   57   58
CONECT   22   23   26   26
CONECT   23   24   24   59
CONECT   24   25
CONECT   25   26
END
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SMILES for HMDB0248769 (Azastene)

CC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO5
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INCHI for HMDB0248769 (Azastene)

InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC23H33NO2
Average Molecular Weight355.522
Monoisotopic Molecular Weight355.251129307
IUPAC Name2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-ol
Traditional Name2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-ol
CAS Registry NumberNot Available
SMILES
CC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO5
InChI Identifier
InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
InChI KeyAXLOCHLTNQDFFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrane steroids
Alternative Parents
Substituents
  • Estrane-skeleton
  • Hydroxysteroid
  • 17-hydroxysteroid
  • Azole
  • Cyclic alcohol
  • Isoxazole
  • Tertiary alcohol
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP5.31ALOGPS
logP4.1ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity104.73 m³·mol⁻¹ChemAxon
Polarizability41.76 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-224.56430932474
DeepCCS[M+Na]+199.8630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AzasteneCC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO53551.5Standard polar33892256
AzasteneCC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO52720.2Standard non polar33892256
AzasteneCC1(O)CCC2C3CC=C4C(C)(C)C5=C(CC4(C)C3CCC12C)C=NO52922.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Azastene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1249000000-955278a03ff6ba8b5aa52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azastene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azastene GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Azastene GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 10V, Positive-QTOFsplash10-000i-0009000000-eae8cc3b86d69fb8936c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 20V, Positive-QTOFsplash10-03di-2596000000-ee5e5d76db087e0b13c42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 40V, Positive-QTOFsplash10-0036-4960000000-e8f2d8165f437467e95d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 10V, Negative-QTOFsplash10-0udi-0009000000-f86077b3700bb5b25feb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 20V, Negative-QTOFsplash10-0udi-0009000000-408a8fd2aaab76f581172021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azastene 40V, Negative-QTOFsplash10-0udr-0009000000-c440fc28ec5d87872b522021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3322572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzastene
METLIN IDNot Available
PubChem Compound4108831
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 ]