Structure Database (LMSD)

O O O O OH HO HO OH O
Common Name
11-Hydroxyprogesterone 11-glucuronide
Systematic Name
Synonyms
LM ID
LMST05010031
Formula
C27H38O9
Exact Mass
Calculate m/z
506.251585
Sum Composition
ST 21:3;O3;GlcA
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Glucuronides [ST0501]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
WVTMNZAPPOMZST-UCMXSJKRSA-N
InChi (Click to copy)
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C12CCC3=CC(=O)CC[C@]3(C)C1C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)C[C@]1(C)[C@@H](C(=O)C)CCC21

References

Other Databases

HMDB ID
HMDB0010364
PubChem CID
42621273

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 482.41
Topological Polar Surface Area 152.66
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.33
Molar Refractivity 128.53

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Created at
-
Updated at
23rd Nov 2021