Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:33:05 UTC

Update Date

2021-09-26 23:12:55 UTC

HMDB ID

HMDB0256922

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pulchinenoside A

Description

17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Pulchinenoside a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pulchinenoside A 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


  Mrv1533004161523182D          

 53 59  0  0  0  0            999 V2000
   10.0518   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036   -0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.5129    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0256922
     RDKit          3D
Pulchinenoside A
119125  0  0  0  0  0  0  0  0999 V2000
   -4.4857    2.6464   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    2.1579   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    3.0513   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    0.7019   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    0.6070   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -0.4714   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -1.2270   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -2.1235   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -3.3772   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.7711   -2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -1.9134    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.8095    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.7146    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    0.5113    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.2556    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.0962   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -2.2423    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9081    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.5241    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -2.1161    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.1359    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.7367    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.2840   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.2151   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.3179   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.6351   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.5738   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.2420   -4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.3363   -5.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -0.7533   -3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.7795   -4.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.2531   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.6401   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    0.4369   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.3691    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3659    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.1748    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.7023    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    1.6692    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701    0.7605   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766   -0.5230    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    0.8694   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    2.2149   -1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.5771    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.2847    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.7744   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    1.3837   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.0458    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    0.4528    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.2693    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.0429    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.7855    3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.0387   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.0298   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.6770   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    3.4095    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    3.9513   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910    2.5103    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    0.2623   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    1.5477   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    0.3470   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128   -1.1310   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -0.0454    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881   -1.9140   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056   -1.6583    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -3.0151    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -2.8161    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -1.6380    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3580    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.4479    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.6946    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.7668    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5266   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -1.5734   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -2.6771   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -3.0694    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -2.9252    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.5325    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -3.1717    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -2.2774    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.7001   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -3.2429    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3757   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.9680    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.3758   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.1098   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3386   -4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    1.8997   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -0.1040   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.3334   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.7380   -3.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.0089   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.1360   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.5212   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.2621    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.6163    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.2013    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5258    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747    2.7183    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    2.5955    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637    1.1685   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -0.7297    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    0.2569   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    2.6228   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.2825    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.7450    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.5575    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.3075   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.4853    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.6881   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2650    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5340    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.1562    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.1424    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.4667    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.8799    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.5069    4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -1.4781    4.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    0.6098    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 23 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 15 53  1  0
 53  4  1  0
 53  7  1  0
 51 13  1  0
 51 18  1  0
 48 19  1  0
 32 25  1  0
 42 34  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 25 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
M  END


  Mrv1533004161523182D          

 53 59  0  0  0  0            999 V2000
   10.0518   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8036   -0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5554    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585    1.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    0.5129    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256922

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)

> <INCHI_KEY>
ISNDTNDJSXYNKT-UHFFFAOYSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.92633546004568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.4945415406666682

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.126458299788672

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748312426847759

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723663415853

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
191.72060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256922
     RDKit          3D
Pulchinenoside A
119125  0  0  0  0  0  0  0  0999 V2000
   -4.4857    2.6464   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    2.1579   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    3.0513   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    0.7019   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    0.6070   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -0.4714   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -1.2270   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -2.1235   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -3.3772   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.7711   -2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -1.9134    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.8095    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.7146    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    0.5113    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.2556    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.0962   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -2.2423    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9081    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.5241    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -2.1161    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.1359    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.7367    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.2840   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.2151   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.3179   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.6351   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.5738   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.2420   -4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.3363   -5.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -0.7533   -3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.7795   -4.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.2531   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.6401   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    0.4369   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.3691    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3659    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.1748    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.7023    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    1.6692    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701    0.7605   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766   -0.5230    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    0.8694   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    2.2149   -1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.5771    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.2847    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.7744   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    1.3837   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.0458    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    0.4528    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.2693    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.0429    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.7855    3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.0387   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.0298   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.6770   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    3.4095    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    3.9513   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910    2.5103    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    0.2623   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    1.5477   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    0.3470   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128   -1.1310   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -0.0454    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881   -1.9140   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056   -1.6583    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -3.0151    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -2.8161    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -1.6380    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3580    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.4479    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.6946    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.7668    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5266   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -1.5734   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -2.6771   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -3.0694    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -2.9252    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.5325    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -3.1717    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -2.2774    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.7001   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -3.2429    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3757   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.9680    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.3758   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.1098   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3386   -4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    1.8997   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -0.1040   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.3334   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.7380   -3.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.0089   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.1360   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.5212   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.2621    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.6163    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.2013    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5258    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747    2.7183    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    2.5955    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637    1.1685   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -0.7297    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    0.2569   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    2.6228   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.2825    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.7450    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.5575    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.3075   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.4853    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.6881   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2650    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5340    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.1562    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.1424    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.4667    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.8799    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.5069    4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -1.4781    4.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    0.6098    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 23 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 15 53  1  0
 53  4  1  0
 53  7  1  0
 51 13  1  0
 51 18  1  0
 48 19  1  0
 32 25  1  0
 42 34  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 25 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      18.763  -1.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.973  -0.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.433  -0.435   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.643   0.887   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.103   0.864   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.354  -0.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.144  -1.803   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.684  -1.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.394  -3.149   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.184  -4.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.854  -3.172   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.064  -1.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.814  -0.505   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.024   0.817   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.404   0.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.655  -0.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.824   3.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.074   2.045   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.284   3.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.575  -0.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.545   1.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.534   2.022   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.350   3.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.469   3.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.864   4.623   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.998   3.022   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.425  -2.008   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.047  -2.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.554  -3.056   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.987   2.951   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.724   3.655   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.073   4.399   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.393   2.232   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.603   3.554   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.933   2.256   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.682   3.601   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.723   0.934   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.263   0.957   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34   38                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   23   28   37                                             
CONECT   37   36                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   30   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   20   15   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0256922
HETATM    1  C1  UNL     1      -4.486   2.646  -2.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.365   2.158  -1.353  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.949   3.051  -0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.751   0.702  -1.433  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.267   0.607  -1.511  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.683  -0.471  -0.492  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.351  -1.227  -0.260  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.256  -2.123  -1.398  1.00  0.00           C  
HETATM    9  O1  UNL     1      -6.107  -3.377  -1.184  1.00  0.00           O  
HETATM   10  O2  UNL     1      -6.309  -1.771  -2.733  1.00  0.00           O  
HETATM   11  C9  UNL     1      -6.323  -1.913   1.064  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.138  -1.810   1.917  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.158  -0.715   1.700  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.718   0.511   2.417  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.079  -0.256   0.245  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.244  -1.096  -0.635  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.570  -2.242   0.048  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.949  -1.908   1.388  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.465  -1.524   1.253  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.322  -2.116   2.426  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.168  -2.136   0.036  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.668  -1.737   0.074  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.675  -0.284  -0.347  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.917   0.215  -0.669  1.00  0.00           O  
HETATM   25  C22 UNL     1       3.167   0.318  -1.993  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.312   1.635  -2.499  1.00  0.00           O  
HETATM   27  C23 UNL     1       3.823   1.574  -3.789  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.769   0.242  -4.471  1.00  0.00           C  
HETATM   29  O5  UNL     1       4.282   0.336  -5.788  1.00  0.00           O  
HETATM   30  C25 UNL     1       4.590  -0.753  -3.688  1.00  0.00           C  
HETATM   31  O6  UNL     1       5.830  -0.779  -4.268  1.00  0.00           O  
HETATM   32  C26 UNL     1       4.579  -0.253  -2.256  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.519   0.640  -1.960  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.444   0.437  -0.953  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.034   1.369   0.035  1.00  0.00           O  
HETATM   36  C28 UNL     1       6.802   1.366   1.165  1.00  0.00           C  
HETATM   37  C29 UNL     1       6.641   0.175   2.065  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.258   1.702   0.881  1.00  0.00           C  
HETATM   39  O9  UNL     1       8.962   1.669   2.055  1.00  0.00           O  
HETATM   40  C31 UNL     1       8.770   0.760  -0.181  1.00  0.00           C  
HETATM   41  O10 UNL     1       8.977  -0.523   0.265  1.00  0.00           O  
HETATM   42  C32 UNL     1       7.833   0.869  -1.357  1.00  0.00           C  
HETATM   43  O11 UNL     1       7.787   2.215  -1.730  1.00  0.00           O  
HETATM   44  C33 UNL     1       0.820   0.577   0.526  1.00  0.00           C  
HETATM   45  C34 UNL     1       1.697   1.285   1.568  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.390   1.774  -0.327  1.00  0.00           C  
HETATM   47  O12 UNL     1      -0.325   1.384  -1.435  1.00  0.00           O  
HETATM   48  C36 UNL     1      -0.352  -0.046   1.127  1.00  0.00           C  
HETATM   49  C37 UNL     1      -0.709   0.453   2.532  1.00  0.00           C  
HETATM   50  C38 UNL     1      -2.200   0.269   2.681  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.762  -1.043   2.257  1.00  0.00           C  
HETATM   52  C40 UNL     1      -3.023  -1.786   3.590  1.00  0.00           C  
HETATM   53  C41 UNL     1      -5.476  -0.039  -0.196  1.00  0.00           C  
HETATM   54  H1  UNL     1      -4.023   2.030  -2.980  1.00  0.00           H  
HETATM   55  H2  UNL     1      -4.168   3.677  -2.182  1.00  0.00           H  
HETATM   56  H3  UNL     1      -5.177   3.409   0.401  1.00  0.00           H  
HETATM   57  H4  UNL     1      -6.332   3.951  -0.824  1.00  0.00           H  
HETATM   58  H5  UNL     1      -6.691   2.510   0.297  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.354   0.262  -2.355  1.00  0.00           H  
HETATM   60  H7  UNL     1      -7.712   1.548  -1.156  1.00  0.00           H  
HETATM   61  H8  UNL     1      -7.619   0.347  -2.531  1.00  0.00           H  
HETATM   62  H9  UNL     1      -8.413  -1.131  -0.979  1.00  0.00           H  
HETATM   63  H10 UNL     1      -7.964  -0.045   0.467  1.00  0.00           H  
HETATM   64  H11 UNL     1      -7.188  -1.914  -3.234  1.00  0.00           H  
HETATM   65  H12 UNL     1      -7.306  -1.658   1.569  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.478  -3.015   0.828  1.00  0.00           H  
HETATM   67  H14 UNL     1      -4.646  -2.816   2.097  1.00  0.00           H  
HETATM   68  H15 UNL     1      -5.587  -1.638   2.953  1.00  0.00           H  
HETATM   69  H16 UNL     1      -5.823   0.358   2.626  1.00  0.00           H  
HETATM   70  H17 UNL     1      -4.597   1.448   1.846  1.00  0.00           H  
HETATM   71  H18 UNL     1      -4.293   0.695   3.402  1.00  0.00           H  
HETATM   72  H19 UNL     1      -3.607   0.767   0.269  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.544  -0.527  -1.317  1.00  0.00           H  
HETATM   74  H21 UNL     1      -3.916  -1.573  -1.412  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.866  -2.677  -0.675  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.335  -3.069   0.154  1.00  0.00           H  
HETATM   77  H24 UNL     1      -1.884  -2.925   1.873  1.00  0.00           H  
HETATM   78  H25 UNL     1       1.187  -1.532   2.725  1.00  0.00           H  
HETATM   79  H26 UNL     1       0.604  -3.172   2.121  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.290  -2.277   3.318  1.00  0.00           H  
HETATM   81  H28 UNL     1      -0.156  -1.700  -0.929  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.194  -3.243   0.054  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.130  -2.376  -0.704  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.147  -1.968   1.009  1.00  0.00           H  
HETATM   85  H32 UNL     1       1.157  -0.376  -1.364  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.390  -0.110  -2.640  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.245   2.339  -4.430  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.896   1.900  -3.760  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.692  -0.104  -4.543  1.00  0.00           H  
HETATM   90  H37 UNL     1       5.252   0.333  -5.707  1.00  0.00           H  
HETATM   91  H38 UNL     1       4.074  -1.738  -3.691  1.00  0.00           H  
HETATM   92  H39 UNL     1       6.511  -1.009  -3.597  1.00  0.00           H  
HETATM   93  H40 UNL     1       4.664  -1.136  -1.618  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.379  -0.521  -0.441  1.00  0.00           H  
HETATM   95  H42 UNL     1       6.436   2.262   1.758  1.00  0.00           H  
HETATM   96  H43 UNL     1       7.404  -0.616   1.929  1.00  0.00           H  
HETATM   97  H44 UNL     1       5.606  -0.201   1.919  1.00  0.00           H  
HETATM   98  H45 UNL     1       6.708   0.526   3.116  1.00  0.00           H  
HETATM   99  H46 UNL     1       8.275   2.718   0.436  1.00  0.00           H  
HETATM  100  H47 UNL     1       9.291   2.596   2.255  1.00  0.00           H  
HETATM  101  H48 UNL     1       9.764   1.168  -0.559  1.00  0.00           H  
HETATM  102  H49 UNL     1       9.938  -0.730   0.276  1.00  0.00           H  
HETATM  103  H50 UNL     1       8.274   0.257  -2.169  1.00  0.00           H  
HETATM  104  H51 UNL     1       7.039   2.623  -1.223  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.247   2.283   1.857  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.827   0.745   2.489  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.633   1.558   1.031  1.00  0.00           H  
HETATM  108  H55 UNL     1       1.307   2.308  -0.702  1.00  0.00           H  
HETATM  109  H56 UNL     1      -0.217   2.485   0.239  1.00  0.00           H  
HETATM  110  H57 UNL     1       0.042   1.688  -2.294  1.00  0.00           H  
HETATM  111  H58 UNL     1      -1.249   0.265   0.506  1.00  0.00           H  
HETATM  112  H59 UNL     1      -0.508   1.534   2.644  1.00  0.00           H  
HETATM  113  H60 UNL     1      -0.170  -0.156   3.291  1.00  0.00           H  
HETATM  114  H61 UNL     1      -2.657   1.142   2.177  1.00  0.00           H  
HETATM  115  H62 UNL     1      -2.366   0.467   3.784  1.00  0.00           H  
HETATM  116  H63 UNL     1      -3.044  -2.880   3.417  1.00  0.00           H  
HETATM  117  H64 UNL     1      -3.956  -1.507   4.070  1.00  0.00           H  
HETATM  118  H65 UNL     1      -2.254  -1.478   4.362  1.00  0.00           H  
HETATM  119  H66 UNL     1      -5.944   0.610   0.636  1.00  0.00           H  
CONECT    1    2    2   54   55
CONECT    2    3    4
CONECT    3   56   57   58
CONECT    4    5   53   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   11   53
CONECT    8    9    9   10
CONECT   10   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   15   51
CONECT   14   69   70   71
CONECT   15   16   53   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   51   77
CONECT   19   20   21   48
CONECT   20   78   79   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   44   85
CONECT   24   25
CONECT   25   26   32   86
CONECT   26   27
CONECT   27   28   87   88
CONECT   28   29   30   89
CONECT   29   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   93
CONECT   33   34
CONECT   34   35   42   94
CONECT   35   36
CONECT   36   37   38   95
CONECT   37   96   97   98
CONECT   38   39   40   99
CONECT   39  100
CONECT   40   41   42  101
CONECT   41  102
CONECT   42   43  103
CONECT   43  104
CONECT   44   45   46   48
CONECT   45  105  106  107
CONECT   46   47  108  109
CONECT   47  110
CONECT   48   49  111
CONECT   49   50  112  113
CONECT   50   51  114  115
CONECT   51   52
CONECT   52  116  117  118
CONECT   53  119
END

HMDB0256922
     RDKit          3D
Pulchinenoside A
119125  0  0  0  0  0  0  0  0999 V2000
   -4.4857    2.6464   -2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    2.1579   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    3.0513   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    0.7019   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2673    0.6070   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6833   -0.4714   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511   -1.2270   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -2.1235   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -3.3772   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3088   -1.7711   -2.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -1.9134    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -1.8095    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -0.7146    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183    0.5113    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.2556    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.0962   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -2.2423    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.9081    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647   -1.5241    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -2.1161    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.1359    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.7367    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -0.2840   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    0.2151   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.3179   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    1.6351   -2.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    1.5738   -3.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.2420   -4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.3363   -5.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -0.7533   -3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.7795   -4.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.2531   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.6401   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4442    0.4369   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    1.3691    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3659    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.1748    2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.7023    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618    1.6692    2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7701    0.7605   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9766   -0.5230    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    0.8694   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873    2.2149   -1.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.5771    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.2847    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    1.7744   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    1.3837   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.0458    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    0.4528    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    0.2693    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.0429    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -1.7855    3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.0387   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232    2.0298   -2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.6770   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1772    3.4095    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    3.9513   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6910    2.5103    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    0.2623   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    1.5477   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6188    0.3470   -2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128   -1.1310   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636   -0.0454    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881   -1.9140   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3056   -1.6583    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -3.0151    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463   -2.8161    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -1.6380    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    0.3580    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    1.4479    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.6946    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069    0.7668    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.5266   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163   -1.5734   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -2.6771   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -3.0694    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -2.9252    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871   -1.5325    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -3.1717    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -2.2774    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -1.7001   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -3.2429    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.3757   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -1.9680    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.3758   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.1098   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.3386   -4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    1.8997   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -0.1040   -4.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.3334   -5.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -1.7380   -3.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.0089   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -1.1360   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.5212   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.2621    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -0.6163    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.2013    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5258    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747    2.7183    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2905    2.5955    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7637    1.1685   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381   -0.7297    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    0.2569   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    2.6228   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    2.2825    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.7450    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    1.5575    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    2.3075   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.4853    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    1.6881   -2.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.2650    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.5340    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.1562    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.1424    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    0.4667    3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.8799    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.5069    4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -1.4781    4.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436    0.6098    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 23 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 15 53  1  0
 53  4  1  0
 53  7  1  0
 51 13  1  0
 51 18  1  0
 48 19  1  0
 32 25  1  0
 42 34  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 14 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 20 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 25 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 34 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator
Clopenta[a]chrysene-3a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₂

Average Molecular Weight

750.967

Monoisotopic Molecular Weight

750.455427565

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)

InChI Key

ISNDTNDJSXYNKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
18-hydroxysteroid
Oxosteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.71	ALOGPS
logP	3.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.72 m³·mol⁻¹	ChemAxon
Polarizability	82.93 Å³	ChemAxon
Number of Rings	7	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-2H]-	290.269	30932474
DeepCCS	[M+Na]+	265.156	30932474
AllCCS	[M+H]+	265.9	32859911
AllCCS	[M+H-H2O]+	265.7	32859911
AllCCS	[M+NH4]+	266.0	32859911
AllCCS	[M+Na]+	266.1	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	238.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pulchinenoside A	CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)CO)C(O)C(O)C1O	3422.9	Standard polar	33892256
Pulchinenoside A	CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)CO)C(O)C(O)C1O	4900.4	Standard non polar	33892256
Pulchinenoside A	CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C(CCC5(CCC43C)C(O)=O)C(C)=C)C2(C)CO)C(O)C(O)C1O	5764.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pulchinenoside A GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14590083

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 Pulchinenoside A (HMDB0256922)

MOL for HMDB0256922 (Pulchinenoside A)

3D MOL for HMDB0256922 (Pulchinenoside A)

3D SDF for HMDB0256922 (Pulchinenoside A)

3D-SDF for HMDB0256922 (Pulchinenoside A)

PDB for HMDB0256922 (Pulchinenoside A)

3D PDB for HMDB0256922 (Pulchinenoside A)

SMILES for HMDB0256922 (Pulchinenoside A)

INCHI for HMDB0256922 (Pulchinenoside A)

Structure for HMDB0256922 (Pulchinenoside A)

3D Structure for HMDB0256922 (Pulchinenoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra