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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:12:21 UTC

Update Date

2021-09-26 22:59:13 UTC

HMDB ID

HMDB0248758

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azacosterol

Description

Azacosterol belongs to the class of organic compounds known as 25-azasteroids and derivatives. These are azasteroids where the carbon atom at position 25 is replaced by a nitrogen atom. Based on a literature review very few articles have been published on Azacosterol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azacosterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azacosterol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112104122D          

 28 31  0  0  0  0            999 V2000
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    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  1  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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END

HMDB0248758
     RDKit          3D
Azacosterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.8672    2.0569   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    1.7528   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    1.3331   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    0.6546    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.2111    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.2931    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.8517    0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.8358    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.3733    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -2.8548    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.0646    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.7073    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -1.4185    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.7732   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.1423   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.1679   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.3607   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    1.8723   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.4534   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.3944   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.9448    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.4449    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -0.0774    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    0.0605    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    0.8163   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.5747    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.8483    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -1.1923   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3370   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.9021   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    3.0824   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    1.4017   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385    0.3249    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    2.0435    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.2791    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.0765   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.6344   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.1308    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.9194    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -0.0451    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.8281    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.6371    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.9891   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.1285    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -3.1389   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4859    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.7029    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -3.5876   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.4784    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.9821    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -1.4591   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.8712   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -1.5139   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.0649   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -0.1049   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    2.1191    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    3.4370   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    3.4906   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.0313   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.2634    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.4709    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.0508    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.1183    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.5475    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.1786    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.4435   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.8919   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.7249    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.2688   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.4246   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.1646   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.2177   -1.7030 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END


  Mrv1652309112104122D          

 28 31  0  0  0  0            999 V2000
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    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  1  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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248758

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3

> <INCHI_KEY>
FMTFZYKYVZBISL-UHFFFAOYSA-N

> <FORMULA>
C25H44N2O

> <MOLECULAR_WEIGHT>
388.64

> <EXACT_MASS>
388.345364045

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.480522727300496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.5855281453333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
10.46359749516971

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
120.09249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248758
     RDKit          3D
Azacosterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.8672    2.0569   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    1.7528   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    1.3331   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    0.6546    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.2111    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.2931    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.8517    0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.8358    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.3733    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -2.8548    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.0646    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.7073    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -1.4185    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.7732   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.1423   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.1679   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.3607   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    1.8723   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.4534   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.3944   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.9448    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.4449    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -0.0774    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    0.0605    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    0.8163   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.5747    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.8483    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -1.1923   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3370   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.9021   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    3.0824   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    1.4017   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385    0.3249    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    2.0435    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.2791    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.0765   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.6344   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.1308    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.9194    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -0.0451    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.8281    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.6371    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.9891   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.1285    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -3.1389   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4859    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.7029    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -3.5876   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.4784    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.9821    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -1.4591   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.8712   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -1.5139   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.0649   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -0.1049   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    2.1191    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    3.4370   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    3.4906   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.0313   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.2634    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.4709    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.0508    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.1183    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.5475    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.1786    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.4435   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.8919   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.7249    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.2688   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.4246   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.1646   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.2177   -1.7030 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

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      -8.248  -3.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.652  -3.020   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.317  -3.020   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.317  -4.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21    5   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0248758
HETATM    1  C1  UNL     1       5.867   2.057  -1.462  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.332   1.753  -0.137  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.697   1.333  -0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.480   0.655   0.379  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.114   1.211   0.603  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.091   0.293   1.144  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.722  -0.852   0.386  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.744  -1.836   0.355  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.480  -1.373   0.819  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.274  -2.855   0.591  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.248  -3.065   0.482  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.775  -1.707   0.680  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.178  -1.418   0.337  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.660  -1.773  -1.008  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.990  -1.142  -1.237  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.500  -0.168  -0.497  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.866   0.361  -0.866  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.891   1.872  -0.784  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.588   2.453  -1.834  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.461   2.394  -0.674  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.974   1.945   0.697  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.819   0.445   0.676  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.521  -0.077   1.918  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.393   0.060   0.694  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.488   0.816  -0.235  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.047   0.575   0.264  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.272  -0.848   0.019  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.546  -1.192  -1.413  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.106   1.337  -1.829  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.752   1.902  -2.146  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.469   3.082  -1.556  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.179   1.402  -1.083  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.839   0.325   0.383  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.250   2.043   0.571  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.972   0.279   1.272  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.420  -0.077  -0.469  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.710   1.634  -0.379  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.247   2.131   1.247  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.214   0.919   1.453  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.493  -0.045   2.168  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.342  -2.828   0.731  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.580  -1.637   1.071  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.152  -1.989  -0.667  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.222  -1.128   1.873  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.695  -3.139  -0.377  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.616  -3.486   1.439  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.605  -3.703   1.334  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.529  -3.588  -0.426  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.673  -1.478   1.788  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.815  -1.982   1.078  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.019  -1.459  -1.850  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.842  -2.871  -1.030  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.591  -1.514  -2.082  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.112   0.065  -1.898  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.559  -0.105  -0.153  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.368   2.119   0.196  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.486   3.437  -1.713  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.535   3.491  -0.623  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.831   2.031  -1.497  1.00  0.00           H  
HETATM   60  H32 UNL     1      -4.797   2.263   1.405  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.082   2.471   1.032  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.617   0.051   1.872  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.312  -1.118   2.149  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.149   0.547   2.777  1.00  0.00           H  
HETATM   65  H37 UNL     1      -1.991   0.179   1.723  1.00  0.00           H  
HETATM   66  H38 UNL     1      -1.495   0.443  -1.280  1.00  0.00           H  
HETATM   67  H39 UNL     1      -1.618   1.892  -0.262  1.00  0.00           H  
HETATM   68  H40 UNL     1      -0.117   0.725   1.372  1.00  0.00           H  
HETATM   69  H41 UNL     1       0.614   1.269  -0.254  1.00  0.00           H  
HETATM   70  H42 UNL     1       0.145  -0.425  -2.132  1.00  0.00           H  
HETATM   71  H43 UNL     1       1.659  -1.165  -1.590  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.245  -2.218  -1.703  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    9
CONECT    8   41   42   43
CONECT    9   10   27   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   27   49
CONECT   13   14   24   50
CONECT   14   15   51   52
CONECT   15   16   16   53
CONECT   16   17   22
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28
CONECT   28   70   71   72
END

HMDB0248758
     RDKit          3D
Azacosterol
 72 75  0  0  0  0  0  0  0  0999 V2000
    5.8672    2.0569   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    1.7528   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    1.3331   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    0.6546    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.2111    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.2931    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -0.8517    0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.8358    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.3733    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -2.8548    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.0646    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.7073    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -1.4185    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.7732   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.1423   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.1679   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.3607   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    1.8723   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.4534   -1.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.3944   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.9448    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.4449    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -0.0774    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    0.0605    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    0.8163   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.5747    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -0.8483    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -1.1923   -1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.3370   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.9021   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    3.0824   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    1.4017   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385    0.3249    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2501    2.0435    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    0.2791    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195   -0.0765   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    1.6344   -0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.1308    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.9194    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -0.0451    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -2.8281    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -1.6371    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -1.9891   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.1285    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -3.1389   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -3.4859    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.7029    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -3.5876   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.4784    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.9821    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -1.4591   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.8712   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -1.5139   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121    0.0649   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5591   -0.1049   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3676    2.1191    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    3.4370   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    3.4906   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.0313   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.2634    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    2.4709    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.0508    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.1183    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    0.5475    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.1786    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.4435   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.8919   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.7249    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.2688   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -0.4246   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.1646   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -2.2177   -1.7030 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₄N₂O

Average Molecular Weight

388.64

Monoisotopic Molecular Weight

388.345364045

IUPAC Name

14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3

InChI Key

FMTFZYKYVZBISL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 25-azasteroids and derivatives. These are azasteroids where the carbon atom at position 25 is replaced by a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

25-azasteroids and derivatives

Alternative Parents

Substituents

25-azasteroid
Androgen-skeleton
Androstane-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.4	ALOGPS
logP	3.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	10.46	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	48.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.086	30932474
DeepCCS	[M+Na]+	201.437	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	206.2	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azacosterol	CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	2472.6	Standard polar	33892256
Azacosterol	CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	3167.4	Standard non polar	33892256
Azacosterol	CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C	3062.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azacosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-2119000000-f4fc02b80b264f16de92	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azacosterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azacosterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azacosterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 10V, Positive-QTOF	splash10-000i-0009000000-c01cab16cacb85db5102	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 20V, Positive-QTOF	splash10-052r-4289000000-39b583967f68ba16dd22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 40V, Positive-QTOF	splash10-0a4i-5920000000-678237660719e02ea326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 10V, Negative-QTOF	splash10-000i-0009000000-381f8ed58fb552c6c33b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 20V, Negative-QTOF	splash10-000i-0009000000-7691365247fcb7ebdc20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azacosterol 40V, Negative-QTOF	splash10-000i-0039000000-090ce3ae1ddf2eecdb84	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azacosterol

METLIN ID

Not Available

PubChem Compound

9402

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Azacosterol (HMDB0248758)

MOL for HMDB0248758 (Azacosterol)

3D MOL for HMDB0248758 (Azacosterol)

3D SDF for HMDB0248758 (Azacosterol)

3D-SDF for HMDB0248758 (Azacosterol)

PDB for HMDB0248758 (Azacosterol)

3D PDB for HMDB0248758 (Azacosterol)

SMILES for HMDB0248758 (Azacosterol)

INCHI for HMDB0248758 (Azacosterol)

Structure for HMDB0248758 (Azacosterol)

3D Structure for HMDB0248758 (Azacosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra