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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:19:23 UTC

Update Date

2021-09-26 23:15:44 UTC

HMDB ID

HMDB0258655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Syrosingopine

Description

Syrosingopine belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor. Based on a literature review a significant number of articles have been published on Syrosingopine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Syrosingopine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Syrosingopine 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

  Mrv1652309112122192D          

 48 53  0  0  0  0            999 V2000
    4.8689   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -5.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -4.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503   -2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0225   -3.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330   -3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -0.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3896    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0316    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0258655
     RDKit          3D
Syrosingopine
 90 95  0  0  0  0  0  0  0  0999 V2000
  -11.4042    0.9762    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4200   -0.3784    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507   -0.3669   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   -0.0962   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519    0.1401    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0846   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.1971   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4774   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    2.4812   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856    3.8498   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    1.7067   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6478    0.1424   -1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.4230   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112122192D          

 48 53  0  0  0  0            999 V2000
    4.8689   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -5.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1234   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4606    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6463   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8571   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258655

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3

> <INCHI_KEY>
ZCDNRPPFBQDQHR-UHFFFAOYSA-N

> <FORMULA>
C35H42N2O11

> <MOLECULAR_WEIGHT>
666.724

> <EXACT_MASS>
666.27886018

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
72.37424416867358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.272527273333335

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706432037

> <JCHEM_PKA_STRONGEST_BASIC>
7.388997906353793

> <JCHEM_POLAR_SURFACE_AREA>
144.07999999999998

> <JCHEM_REFRACTIVITY>
172.45989999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258655
     RDKit          3D
Syrosingopine
 90 95  0  0  0  0  0  0  0  0999 V2000
  -11.4042    0.9762    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4200   -0.3784    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507   -0.3669   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   -0.0962   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519    0.1401    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0846   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.1971   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4774   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    2.4812   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856    3.8498   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    1.7067   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.7017   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.9494   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    2.1038   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.1122   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.0020   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.7573   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.9939   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.0586   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    0.1424   -1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.4230   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    1.5208    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    0.3683    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.8659   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -1.7682   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -1.1657    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020   -1.6048    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   -0.7393    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -1.0884    1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8507   -2.3640    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461    0.5995    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.0472    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    0.1724    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -0.9613   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.3337    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.3052    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.5626    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.7823    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.6771    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.1223    2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    2.4366    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.6028    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.9518    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -2.2506    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.5863   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.8413   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563   -2.1160   -1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -3.2251   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6535    1.6097    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1037    0.8419    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4146    1.4435    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2757    4.1283   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8144    2.7127   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.0571   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -1.6977   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.1551   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.9521   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.0649   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -0.2187   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    1.6997   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.2462   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.6358    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    2.4495   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -2.8044   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2446   -2.6352    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141   -2.2478    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   -2.8825    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3779   -3.0243    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    1.3063    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    2.0912    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.8600   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4523   -0.6525    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -2.3920    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -1.1657    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.4448    3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    3.0459    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    2.9278    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.0505    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6845   -3.3213    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  0
 48 88  1  0
 48 89  1  0
 48 90  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       9.089 -11.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.094 -10.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.586  -8.546   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.591  -7.379   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.104  -7.666   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.083  -5.925   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.088  -4.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.580  -3.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.585  -2.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.098  -2.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.606  -3.878   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.601  -5.045   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.109  -6.499   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.622  -6.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.103  -1.258   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.616  -1.545   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.595   0.196   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.082   0.483   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.077  -0.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.564  -0.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.559  -1.564   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.046  -1.277   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.041  -2.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.527  -2.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.019  -0.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.025   0.464   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.538   0.177   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.543   1.344   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.056   1.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.061   2.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.574   1.937   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.579   3.104   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.092   2.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.553   3.678   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.558   4.844   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.040   3.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.035   2.798   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.225   1.780   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       2.726   1.427   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.599  -0.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.206  -0.765   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.059   0.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.068   1.648   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.461   2.305   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.197   2.525   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.590   1.868   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.067  -3.017   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.062  -4.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   20   30                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   26   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   25   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47    8   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0258655
HETATM    1  C1  UNL     1     -11.404   0.976   0.876  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.420  -0.378   0.204  1.00  0.00           C  
HETATM    3  O1  UNL     1     -10.551  -0.367  -0.931  1.00  0.00           O  
HETATM    4  C3  UNL     1      -9.199  -0.096  -0.783  1.00  0.00           C  
HETATM    5  O2  UNL     1      -8.752   0.140   0.371  1.00  0.00           O  
HETATM    6  O3  UNL     1      -8.347  -0.085  -1.883  1.00  0.00           O  
HETATM    7  C4  UNL     1      -7.005   0.197  -1.636  1.00  0.00           C  
HETATM    8  C5  UNL     1      -6.521   1.477  -1.699  1.00  0.00           C  
HETATM    9  O4  UNL     1      -7.410   2.481  -2.016  1.00  0.00           O  
HETATM   10  C6  UNL     1      -7.086   3.850  -2.124  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.185   1.707  -1.446  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.298   0.702  -1.130  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.869   0.949  -0.863  1.00  0.00           C  
HETATM   14  O5  UNL     1      -2.391   2.104  -0.916  1.00  0.00           O  
HETATM   15  O6  UNL     1      -2.067  -0.112  -0.556  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.664   0.002  -0.279  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.018  -0.757  -1.389  1.00  0.00           C  
HETATM   18  C12 UNL     1       1.482  -0.994  -1.096  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.303   0.059  -1.772  1.00  0.00           C  
HETATM   20  N1  UNL     1       3.648   0.142  -1.340  1.00  0.00           N  
HETATM   21  C14 UNL     1       4.170   1.423  -1.109  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.108   1.521   0.075  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.049   0.368   0.098  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.542  -0.866  -0.246  1.00  0.00           C  
HETATM   25  N2  UNL     1       6.564  -1.768  -0.165  1.00  0.00           N  
HETATM   26  C18 UNL     1       7.703  -1.166   0.216  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.002  -1.605   0.446  1.00  0.00           C  
HETATM   28  C20 UNL     1       9.996  -0.739   0.838  1.00  0.00           C  
HETATM   29  O7  UNL     1      11.300  -1.088   1.085  1.00  0.00           O  
HETATM   30  C21 UNL     1      11.851  -2.364   0.986  1.00  0.00           C  
HETATM   31  C22 UNL     1       9.646   0.600   0.997  1.00  0.00           C  
HETATM   32  C23 UNL     1       8.358   1.047   0.771  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.375   0.172   0.380  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.113  -0.961  -0.602  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.281  -1.334   0.587  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.801  -1.305   0.308  1.00  0.00           C  
HETATM   37  C28 UNL     1       1.044  -0.563   1.380  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.521   0.782   1.671  1.00  0.00           C  
HETATM   39  O8  UNL     1       1.477   1.677   0.800  1.00  0.00           O  
HETATM   40  O9  UNL     1       2.039   1.122   2.910  1.00  0.00           O  
HETATM   41  C30 UNL     1       2.497   2.437   3.139  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.425  -0.603   1.059  1.00  0.00           C  
HETATM   43  O10 UNL     1      -0.785  -1.952   1.017  1.00  0.00           O  
HETATM   44  C32 UNL     1      -1.817  -2.251   1.896  1.00  0.00           C  
HETATM   45  C33 UNL     1      -4.805  -0.586  -1.071  1.00  0.00           C  
HETATM   46  C34 UNL     1      -6.133  -0.841  -1.318  1.00  0.00           C  
HETATM   47  O11 UNL     1      -6.656  -2.116  -1.265  1.00  0.00           O  
HETATM   48  C35 UNL     1      -5.844  -3.225  -0.952  1.00  0.00           C  
HETATM   49  H1  UNL     1     -10.654   1.610   0.373  1.00  0.00           H  
HETATM   50  H2  UNL     1     -11.104   0.842   1.940  1.00  0.00           H  
HETATM   51  H3  UNL     1     -12.415   1.444   0.879  1.00  0.00           H  
HETATM   52  H4  UNL     1     -12.442  -0.634  -0.104  1.00  0.00           H  
HETATM   53  H5  UNL     1     -11.018  -1.148   0.895  1.00  0.00           H  
HETATM   54  H6  UNL     1      -6.276   4.128  -1.421  1.00  0.00           H  
HETATM   55  H7  UNL     1      -7.999   4.465  -1.898  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.747   4.024  -3.170  1.00  0.00           H  
HETATM   57  H9  UNL     1      -4.814   2.713  -1.498  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.425   1.057  -0.372  1.00  0.00           H  
HETATM   59  H11 UNL     1      -0.542  -1.698  -1.568  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.068  -0.155  -2.319  1.00  0.00           H  
HETATM   61  H13 UNL     1       1.700  -1.952  -1.684  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.785   1.065  -1.821  1.00  0.00           H  
HETATM   63  H15 UNL     1       2.347  -0.219  -2.875  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.796   1.700  -2.010  1.00  0.00           H  
HETATM   65  H17 UNL     1       3.438   2.246  -1.017  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.581   1.636   1.043  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.698   2.450  -0.075  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.478  -2.804  -0.373  1.00  0.00           H  
HETATM   69  H21 UNL     1       9.245  -2.635   0.317  1.00  0.00           H  
HETATM   70  H22 UNL     1      12.914  -2.248   0.647  1.00  0.00           H  
HETATM   71  H23 UNL     1      11.906  -2.883   1.970  1.00  0.00           H  
HETATM   72  H24 UNL     1      11.378  -3.024   0.238  1.00  0.00           H  
HETATM   73  H25 UNL     1      10.402   1.306   1.304  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.077   2.091   0.893  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.054  -1.860  -1.292  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.645  -2.321   0.940  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.452  -0.652   1.457  1.00  0.00           H  
HETATM   78  H30 UNL     1       1.470  -2.392   0.466  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.241  -1.166   2.328  1.00  0.00           H  
HETATM   80  H32 UNL     1       3.570   2.445   3.430  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.372   3.046   2.222  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.959   2.928   3.977  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.042  -0.050   1.795  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.058  -3.323   1.823  1.00  0.00           H  
HETATM   85  H37 UNL     1      -2.693  -1.653   1.592  1.00  0.00           H  
HETATM   86  H38 UNL     1      -1.474  -2.015   2.925  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.105  -1.381  -0.820  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.855  -3.153  -1.467  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.684  -3.321   0.151  1.00  0.00           H  
HETATM   90  H42 UNL     1      -6.346  -4.154  -1.345  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   46
CONECT    8    9   11
CONECT    9   10
CONECT   10   54   55   56
CONECT   11   12   12   57
CONECT   12   13   45
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   42   58
CONECT   17   18   59   60
CONECT   18   19   36   61
CONECT   19   20   62   63
CONECT   20   21   34
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   24   33
CONECT   24   25   34
CONECT   25   26   68
CONECT   26   27   27   33
CONECT   27   28   69
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   70   71   72
CONECT   31   32   73
CONECT   32   33   33   74
CONECT   34   35   75
CONECT   35   36   76   77
CONECT   36   37   78
CONECT   37   38   42   79
CONECT   38   39   39   40
CONECT   40   41
CONECT   41   80   81   82
CONECT   42   43   83
CONECT   43   44
CONECT   44   84   85   86
CONECT   45   46   46   87
CONECT   46   47
CONECT   47   48
CONECT   48   88   89   90
END

HMDB0258655
     RDKit          3D
Syrosingopine
 90 95  0  0  0  0  0  0  0  0999 V2000
  -11.4042    0.9762    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4200   -0.3784    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5507   -0.3669   -0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   -0.0962   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519    0.1401    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3469   -0.0846   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0054    0.1971   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213    1.4774   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102    2.4812   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856    3.8498   -2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    1.7067   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.7017   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    0.9494   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    2.1038   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.1122   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    0.0020   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -0.7573   -1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.9939   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    0.0586   -1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    0.1424   -1.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.4230   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    1.5208    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    0.3683    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.8659   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -1.7682   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030   -1.1657    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020   -1.6048    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9957   -0.7393    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2996   -1.0884    1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8507   -2.3640    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461    0.5995    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.0472    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    0.1724    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -0.9613   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -1.3337    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.3052    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.5626    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    0.7823    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.6771    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    1.1223    2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    2.4366    3.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -0.6028    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847   -1.9518    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -2.2506    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.5863   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331   -0.8413   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6563   -2.1160   -1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -3.2251   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6535    1.6097    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1037    0.8419    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4146    1.4435    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4416   -0.6338   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0178   -1.1480    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2757    4.1283   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9988    4.4654   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    4.0241   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144    2.7127   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.0571   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -1.6977   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.1551   -2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.9521   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.0649   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -0.2187   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    1.6997   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    2.2462   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.6358    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975    2.4495   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -2.8044   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2446   -2.6352    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9141   -2.2478    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   -2.8825    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3779   -3.0243    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    1.3063    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    2.0912    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.8600   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447   -2.3209    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.6525    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696   -2.3920    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -1.1657    2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.4448    3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    3.0459    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    2.9278    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.0505    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -3.3226    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.6534    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -2.0155    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -1.3811   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8554   -3.1528   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -3.3213    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -4.1541   -1.3446 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  2  0
  4  6  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
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 48 89  1  0
 48 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-2(10),4(9),5,7-tetraene-19-carboxylic acid	HMDB

Chemical Formula

C₃₅H₄₂N₂O₁₁

Average Molecular Weight

666.724

Monoisotopic Molecular Weight

666.27886018

IUPAC Name

methyl 17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

Traditional Name

methyl 17-{4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyloxy}-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC

InChI Identifier

InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3

InChI Key

ZCDNRPPFBQDQHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Yohimbine alkaloids

Sub Class

Not Available

Direct Parent

Yohimbine alkaloids

Alternative Parents

Substituents

Yohimbine
Corynanthean skeleton
Yohimbine alkaloid
Beta-carboline
Pyridoindole
Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzoate ester
M-dimethoxybenzene
Dimethoxybenzene
3-alkylindole
Indole
Indole or derivatives
Benzoic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Benzoyl
Alkyl aryl ether
Aralkylamine
Piperidine
Carbonic acid diester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Pyrrole
Heteroaromatic compound
Methyl ester
Tertiary amine
Carboxylic acid ester
Carbonic acid derivative
Tertiary aliphatic amine
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Organooxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen 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	4.39	ALOGPS
logP	4.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.29	ChemAxon
pKa (Strongest Basic)	7.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	144.08 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.46 m³·mol⁻¹	ChemAxon
Polarizability	72.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	247.409	30932474
DeepCCS	[M-H]-	245.513	30932474
DeepCCS	[M-2H]-	278.754	30932474
DeepCCS	[M+Na]+	253.196	30932474
AllCCS	[M+H]+	252.0	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	252.8	32859911
AllCCS	[M+Na]+	253.0	32859911
AllCCS	[M-H]-	245.1	32859911
AllCCS	[M+Na-2H]-	248.4	32859911
AllCCS	[M+HCOO]-	252.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Syrosingopine	CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC	5705.2	Standard polar	33892256
Syrosingopine	CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC	4809.1	Standard non polar	33892256
Syrosingopine	CCOC(=O)OC1=C(OC)C=C(C=C1OC)C(=O)OC1CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C(C1OC)C(=O)OC	5067.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Syrosingopine,1TMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	4956.9	Semi standard non polar	33892256
Syrosingopine,1TMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	4553.5	Standard non polar	33892256
Syrosingopine,1TMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	6781.9	Standard polar	33892256
Syrosingopine,1TBDMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C(C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	5063.7	Semi standard non polar	33892256
Syrosingopine,1TBDMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C(C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	4676.3	Standard non polar	33892256
Syrosingopine,1TBDMS,isomer #1	CCOC(=O)OC1=C(OC)C=C(C(=O)OC2CC3CN4CCC5=C(C4CC3C(C(=O)OC)C2OC)N([Si](C)(C)C(C)(C)C)C2=CC(OC)=CC=C52)C=C1OC	6737.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Negative-QTOF	splash10-014i-0010019000-7fcde86a9944ec40fa60	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-94be94a76eac46eadbd6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-004i-0891000000-bd01e1654c8d6b6c06f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-9cb2af563f1a3b63f2cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-00e9-0920000000-3e71f9d81714ecd653d5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-ad63bcfc9f6a53d46deb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0101009000-08a683d9f7694d308b87	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0010019000-96e4c968017538bfeeb1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014j-0428149000-043b11fe6e71f47b7e2f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-7b8fcc8bc8f0a15f651c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014l-0571097000-345a4298db27ac960814	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014l-0561098000-22364e96cec7c2ca45df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-a8575e8d3d75592e59e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-0fr6-0461096000-6fd2915804ae3ccd6d45	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-d47079b17a2086c867f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0000009000-c2b599badcc44eb57592	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014j-0327149000-be073b2ea45030a3bbfe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0101009000-d9d371e8401c3714e8e3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-004i-0591000000-6bffe3f305092fe13905	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014i-0100019000-8fdd61b01e56d31d9e57	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-00e9-0910000000-6d819b182ab053ff366a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-014j-0428149000-77afccdf556a6aee84c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Syrosingopine 6V, Positive-QTOF	splash10-004i-0691000000-2b9734bc04e33b22f0f5	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

5174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Syrosingopine

METLIN ID

Not Available

PubChem Compound

5367

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 Syrosingopine (HMDB0258655)

MOL for HMDB0258655 (Syrosingopine)

3D MOL for HMDB0258655 (Syrosingopine)

3D SDF for HMDB0258655 (Syrosingopine)

3D-SDF for HMDB0258655 (Syrosingopine)

PDB for HMDB0258655 (Syrosingopine)

3D PDB for HMDB0258655 (Syrosingopine)

SMILES for HMDB0258655 (Syrosingopine)

INCHI for HMDB0258655 (Syrosingopine)

Structure for HMDB0258655 (Syrosingopine)

3D Structure for HMDB0258655 (Syrosingopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra