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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:37:06 UTC

Update Date

2021-09-26 23:18:02 UTC

HMDB ID

HMDB0260098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

Description

(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,2s,6r,15s,16r)-5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 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

  Mrv1652309122101372D          

 34 40  0  0  0  0            999 V2000
    8.8703    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9519   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1002   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6167   -0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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  9 14  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 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
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 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 13 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
M  END

HMDB0260098
     RDKit          3D
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl...
 75 81  0  0  0  0  0  0  0  0999 V2000
   -3.4163   -2.1706    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.5877   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8526   -4.3194   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -5.2540   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8005    4.3281    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9945    3.6163   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8  3  1  0
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 33  3  1  0
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 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
M  END

  Mrv1652309122101372D          

 34 40  0  0  0  0            999 V2000
    8.8703    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4800   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.5858    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 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
 17 18  1  0  0  0  0
  9 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
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 13 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260098

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3

> <INCHI_KEY>
RMRJXGBAOAMLHD-UHFFFAOYSA-N

> <FORMULA>
C29H41NO4

> <MOLECULAR_WEIGHT>
467.65

> <EXACT_MASS>
467.303558804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.215970238024795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676797

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194792

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.415402339767464

> <JCHEM_PKA_STRONGEST_BASIC>
9.63101628006632

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
131.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260098
     RDKit          3D
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl...
 75 81  0  0  0  0  0  0  0  0999 V2000
   -3.4163   -2.1706    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.5877   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9519   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5465   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.0408   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.0914   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.6745    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.2035    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.3983    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    2.3164    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.1304   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    1.4736    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    2.9937    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    1.1909    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.8246   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2759   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.6164   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.8567   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.6259   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -3.7014   -2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.9937   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -5.0497   -2.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.2162   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -2.2202   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.5500    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.8392    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -1.0888    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.2756    1.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    0.9597    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.3930    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    3.2475    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.7978   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -2.0041    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -3.1917   -0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -2.9700    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -2.7475   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.4925    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.0359   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.5374   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.1230   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -0.3871   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.7453    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.6132    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2727    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    2.1076    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.0679    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    3.3765    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    2.0813   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    3.0338   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    3.5018    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.4417   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.5453    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    2.0683    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924    0.6294    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.0773   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    0.6449   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.4853   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.3216   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -0.8832   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.0371   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.4094   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -4.3194   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -5.2540   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.9437    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6798    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.0267    2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.6643    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.0214    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.5212    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    2.8455    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    2.8117    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.3281    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    2.1126   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    3.6163   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2716    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
  8  3  1  0
 28 16  1  0
 32 30  1  0
 33  3  1  0
 25  6  1  0
 24 18  1  0
 34 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      16.558   1.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.117   0.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.574   2.332   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.659  -0.551   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.675   0.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.133   1.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.234  -0.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.949  -1.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.510  -2.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.516  -1.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.159  -0.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.859   0.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.518  -0.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.243  -1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.830  -3.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.203  -5.157   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.671  -5.365   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.826  -3.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.226  -3.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.399  -2.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.654  -1.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.108   0.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.631   0.583   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.500  -0.508   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.860  -2.046   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.319   2.091   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.387   0.938   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.604  -6.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.109  -6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.629  -6.532   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.999  -5.037   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.864   2.468   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.533   3.242   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.218  -1.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6    7   34                                             
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13   32                                             
CONECT   13   12   14   27                                                  
CONECT   14   13    9   15   21                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   14   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27   22   13                                                       
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   31                                                       
CONECT   31   30   29                                                       
CONECT   32   12   33                                                       
CONECT   33   32                                                            
CONECT   34    5                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

COMPND    HMDB0260098
HETATM    1  C1  UNL     1      -3.416  -2.171   0.392  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.772  -1.588  -0.647  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.591  -0.952  -0.428  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.998  -0.547  -1.786  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.375   0.041  -1.658  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.830  -0.091  -0.220  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.094   0.675   0.628  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.569   0.204   0.521  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.351   1.398   0.335  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.991   2.316   1.548  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.844   2.130  -0.758  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.817   1.474   0.278  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.112   2.994   0.076  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.549   1.191   1.575  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.500   0.825  -0.891  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.263   0.276  -0.067  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.263  -0.616  -0.791  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.639  -1.857  -1.340  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.175  -2.626  -2.345  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.437  -3.701  -2.870  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.155  -3.994  -2.376  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.430  -5.050  -2.894  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.615  -3.216  -1.363  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.403  -2.220  -0.928  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.747  -1.550   0.195  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.379  -1.839   1.493  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.611  -1.089   1.802  1.00  0.00           C  
HETATM   28  N1  UNL     1       2.581   0.276   1.362  1.00  0.00           N  
HETATM   29  C25 UNL     1       3.826   0.960   1.619  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.699   2.393   1.119  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.899   3.247   1.306  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.405   2.798  -0.103  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.678  -2.004   0.146  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.588  -3.192  -0.658  1.00  0.00           O  
HETATM   35  H1  UNL     1      -2.844  -2.970   0.911  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.284  -2.748  -0.066  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.902  -1.492   1.101  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.675   0.036  -2.404  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.840  -1.537  -2.322  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.345   1.123  -1.903  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.091  -0.387  -2.394  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.003   1.745   0.303  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.269   0.613   1.678  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.751  -0.273   1.545  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.770   2.108   2.301  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.041   2.068   1.993  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.022   3.376   1.240  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.382   2.081  -1.559  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.178   3.034  -0.223  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.049   3.502   1.063  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.498   3.442  -0.685  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.021   0.545   2.273  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.886   2.068   2.122  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.492   0.629   1.302  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.101  -0.077  -0.566  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.869   0.645  -1.764  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.331   1.485  -1.307  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.395   1.322  -0.396  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.143  -0.883  -0.233  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.592  -0.037  -1.701  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.149  -2.409  -2.728  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.853  -4.319  -3.665  1.00  0.00           H  
HETATM   63  H29 UNL     1      -0.481  -5.254  -2.541  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.656  -2.944   1.533  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.592  -1.680   2.293  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.766  -1.027   2.930  1.00  0.00           H  
HETATM   67  H33 UNL     1       3.497  -1.664   1.454  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.001   1.021   2.708  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.697   0.521   1.137  1.00  0.00           H  
HETATM   70  H36 UNL     1       2.718   2.845   1.348  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.868   2.812   1.631  1.00  0.00           H  
HETATM   72  H38 UNL     1       4.800   4.328   1.513  1.00  0.00           H  
HETATM   73  H39 UNL     1       5.091   2.113  -0.642  1.00  0.00           H  
HETATM   74  H40 UNL     1       3.994   3.616  -0.741  1.00  0.00           H  
HETATM   75  H41 UNL     1      -0.962  -2.272   1.191  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    8   33
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   16   25
CONECT    7    8   42   43
CONECT    8    9   44
CONECT    9   10   11   12
CONECT   10   45   46   47
CONECT   11   48
CONECT   12   13   14   15
CONECT   13   49   50   51
CONECT   14   52   53   54
CONECT   15   55   56   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   19   24
CONECT   19   20   61
CONECT   20   21   21   62
CONECT   21   22   23
CONECT   22   63
CONECT   23   24   24   34
CONECT   24   25
CONECT   25   26   33
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29
CONECT   29   30   68   69
CONECT   30   31   32   70
CONECT   31   32   71   72
CONECT   32   73   74
CONECT   33   34   75
END

HMDB0260098
     RDKit          3D
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl...
 75 81  0  0  0  0  0  0  0  0999 V2000
   -3.4163   -2.1706    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.5877   -0.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9519   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -0.5465   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.0408   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.0914   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.6745    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.2035    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.3983    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    2.3164    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.1304   -0.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    1.4736    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119    2.9937    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    1.1909    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.8246   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2759   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.6164   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.8567   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.6259   -2.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -3.7014   -2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -3.9937   -2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297   -5.0497   -2.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.2162   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -2.2202   -0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467   -1.5500    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.8392    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -1.0888    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.2756    1.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    0.9597    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    2.3930    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    3.2475    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.7978   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -2.0041    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -3.1917   -0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -2.9700    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -2.7475   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024   -1.4925    1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.0359   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.5374   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.1230   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -0.3871   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.7453    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.6132    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.2727    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    2.1076    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.0679    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    3.3765    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    2.0813   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    3.0338   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    3.5018    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    3.4417   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.5453    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    2.0683    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924    0.6294    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.0773   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687    0.6449   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    1.4853   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.3216   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   -0.8832   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.0371   -1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.4094   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -4.3194   -3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -5.2540   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.9437    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.6798    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.0267    2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.6643    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.0214    2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.5212    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    2.8455    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    2.8117    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.3281    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0907    2.1126   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    3.6163   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -2.2716    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 25 33  1  0
 33 34  1  0
  8  3  1  0
 28 16  1  0
 32 30  1  0
 33  3  1  0
 25  6  1  0
 24 18  1  0
 34 23  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁NO₄

Average Molecular Weight

467.65

Monoisotopic Molecular Weight

467.303558804

IUPAC Name

3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

Traditional Name

3-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

CAS Registry Number

Not Available

SMILES

COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3

InChI Key

RMRJXGBAOAMLHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Azaspirodecane
Tetralin
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.53	ALOGPS
logP	3.55	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.42	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.76 m³·mol⁻¹	ChemAxon
Polarizability	53.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.066	32859911
AllCCS	[M+H-H2O]+	209.328	32859911
AllCCS	[M+Na]+	213.105	32859911
AllCCS	[M+NH4]+	212.653	32859911
AllCCS	[M-H]-	214.808	32859911
AllCCS	[M+Na-2H]-	216.004	32859911
AllCCS	[M+HCOO]-	217.473	32859911
DeepCCS	[M-2H]-	242.924	30932474
DeepCCS	[M+Na]+	218.349	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3768.3	Standard polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3312.0	Standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol	COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4	3440.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3313.8	Semi standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3582.7	Standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3911.3	Standard polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3356.1	Semi standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3604.7	Standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3775.0	Standard polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3564.5	Semi standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	3849.3	Standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,1TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5	4003.9	Standard polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3816.8	Semi standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	4062.0	Standard non polar	33892256
(1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol,2TBDMS,isomer #1	COC12CCC3(CC1C(C)(O[Si](C)(C)C(C)(C)C)C(C)(C)C)C1CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4C3(CCN1CC1CC1)C2O5	3936.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9004300000-b8a437d7ed404c1b88a7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 40V, Positive-QTOF	splash10-014i-0022900000-1b006e20b5c65d942cf6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 50V, Positive-QTOF	splash10-05nb-2593000000-2154fd6456fc79128e44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 30V, Positive-QTOF	splash10-014i-0000900000-a218c9df7e3fa83855c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 10V, Positive-QTOF	splash10-014i-0000900000-c0521434627dafdcd887	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 40V, Positive-QTOF	splash10-014i-0022900000-e4904440cd79ff15579a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 20V, Positive-QTOF	splash10-014i-0000900000-782bae9f5e37c114a52b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 50V, Positive-QTOF	splash10-05nb-2593000000-e0853ba2a33933620163	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol 50V, Positive-QTOF	splash10-05nb-2593000000-1809f887d07842f24391	2021-09-20	HMDB team, MONA	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

2382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2476

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 (1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol (HMDB0260098)

MOL for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

3D MOL for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

3D SDF for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

3D-SDF for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

PDB for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

3D PDB for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

SMILES for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

INCHI for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

Structure for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

3D Structure for HMDB0260098 ((1S,2S,6R,15S,16R)-5-(Cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra